2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[4-[[chloromethyl(ethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid

C24H29ClN2O14 — CID 175033122

IUPAC2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[4-[[chloromethyl(ethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid
SMILESCCN(CCl)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](CC(=O)O)[C@H](CC(=O)O)[C@H]2CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C24H29ClN2O14/c1-3-26(11-25)24(35)39-10-12-4-5-17(16(6-12)27(36)37)40-23-15(9-20(32)33)13(7-18(28)29)14(8-19(30)31)21(41-23)22(34)38-2/h4-6,13-15,21,23H,3,7-11H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)/t13-,14-,15+,21-,23+/m0/s1
InChIKeyBMRIGWDFUDGASY-QJVIZNESSA-N
MW604.95 g/mol
LogP2.30
Rot. Bonds14

About 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[4-[[chloromethyl(ethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid

2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[4-[[chloromethyl(ethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid (PubChem CID 175033122) has the molecular formula C24H29ClN2O14 and a molecular weight of 604.95 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[4-[[chloromethyl(ethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[4-[[chloromethyl(ethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid
PubChem CID175033122
Molecular FormulaC24H29ClN2O14
Molecular Weight604.95 g/mol
Exact Mass604.13
IUPAC Name2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[4-[[chloromethyl(ethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid
SMILESCCN(CCl)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](CC(=O)O)[C@H](CC(=O)O)[C@H]2CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C24H29ClN2O14/c1-3-26(11-25)24(35)39-10-12-4-5-17(16(6-12)27(36)37)40-23-15(9-20(32)33)13(7-18(28)29)14(8-19(30)31)21(41-23)22(34)38-2/h4-6,13-15,21,23H,3,7-11H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)/t13-,14-,15+,21-,23+/m0/s1
InChIKeyBMRIGWDFUDGASY-QJVIZNESSA-N
XLogP2.30
TPSA229.34 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.95
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-bis(carboxymethyl)-2-[4-(hydroxymethyl)-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid
CID 175803579
methyl (2S,3S,4S,5R,6S)-6-[4-[bis(2-chloroethyl)carbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 101047699
methyl (4S,6R)-3,4,5-triacetyloxy-6-[4-[[2-(dimethylamino)ethyl-(2-phenylethoxymethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 163813539
[4-[(3S,4S)-6-acetyl-3,4,5-trimethyloxan-2-yl]oxy-3-nitrophenyl]methyl N-[(deuterioamino)methyl]-N-[2-(dimethylamino)ethyl]carbamate
CID 122631656
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 11061121
methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 164815570
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 91007811
methyl (3S,5S,6S)-3,4,5-triacetyloxy-6-[4-(methylsulfonyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 121366701
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylic acid
CID 164543026
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 10842048
2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-(4-formyl-3,5-dimethoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2,6-dimethoxybenzaldehyde
CID 175961146
2-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide
CID 43137713

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[4-[[chloromethyl(ethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid?
The IUPAC name of 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[4-[[chloromethyl(ethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid (CID 175033122) is 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[4-[[chloromethyl(ethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[4-[[chloromethyl(ethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[4-[[chloromethyl(ethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid is CCN(CCl)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](CC(=O)O)[C@H](CC(=O)O)[C@H]2CC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[4-[[chloromethyl(ethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid?
The InChIKey is BMRIGWDFUDGASY-QJVIZNESSA-N. The full InChI is InChI=1S/C24H29ClN2O14/c1-3-26(11-25)24(35)39-10-12-4-5-17(16(6-12)27(36)37)40-23-15(9-20(32)33)13(7-18(28)29)14(8-19(30)31)21(41-23)22(34)38-2/h4-6,13-15,21,23H,3,7-11H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)/t13-,14-,15+,21-,23+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[4-[[chloromethyl(ethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid?
2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[4-[[chloromethyl(ethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid has a molecular weight of 604.95 g/mol, XLogP of 2.30, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[4-[[chloromethyl(ethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid is sourced from PubChem (CID 175033122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).