(2S,4S)-6-[4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]-2-hydroxyphenoxy]-4-hydroxyoxane-2-carboxylic acid

C18H24N2O9 — CID 168967525

IUPAC(2S,4S)-6-[4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]-2-hydroxyphenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESC[C@H](N)C(=O)N[C@@H](Cc1ccc(OC2C[C@@H](O)C[C@@H](C(=O)O)O2)c(O)c1)C(=O)O
InChIInChI=1S/C18H24N2O9/c1-8(19)16(23)20-11(17(24)25)4-9-2-3-13(12(22)5-9)28-15-7-10(21)6-14(29-15)18(26)27/h2-3,5,8,10-11,14-15,21-22H,4,6-7,19H2,1H3,(H,20,23)(H,24,25)(H,26,27)/t8-,10-,11-,14-,15?/m0/s1
InChIKeyFQOOCIUDCZMCBV-ADCSRBQOSA-N
MW412.40 g/mol
LogP-0.82
Rot. Bonds8

About (2S,4S)-6-[4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]-2-hydroxyphenoxy]-4-hydroxyoxane-2-carboxylic acid

(2S,4S)-6-[4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]-2-hydroxyphenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 168967525) has the molecular formula C18H24N2O9 and a molecular weight of 412.40 g/mol. Its IUPAC name is (2S,4S)-6-[4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]-2-hydroxyphenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-6-[4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]-2-hydroxyphenoxy]-4-hydroxyoxane-2-carboxylic acid
PubChem CID168967525
Molecular FormulaC18H24N2O9
Molecular Weight412.40 g/mol
Exact Mass412.15
IUPAC Name(2S,4S)-6-[4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]-2-hydroxyphenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESC[C@H](N)C(=O)N[C@@H](Cc1ccc(OC2C[C@@H](O)C[C@@H](C(=O)O)O2)c(O)c1)C(=O)O
InChIInChI=1S/C18H24N2O9/c1-8(19)16(23)20-11(17(24)25)4-9-2-3-13(12(22)5-9)28-15-7-10(21)6-14(29-15)18(26)27/h2-3,5,8,10-11,14-15,21-22H,4,6-7,19H2,1H3,(H,20,23)(H,24,25)(H,26,27)/t8-,10-,11-,14-,15?/m0/s1
InChIKeyFQOOCIUDCZMCBV-ADCSRBQOSA-N
XLogP-0.82
TPSA188.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.40
LogP ≤ 5-0.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
CID 171804662
2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 171150433
2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155171201
(2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid
CID 135362319
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
potassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid
CID 170738509
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18234551
(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-pyridin-4-ylpropanoic acid
CID 91438013
(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid
CID 62638802

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-6-[4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]-2-hydroxyphenoxy]-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4S)-6-[4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]-2-hydroxyphenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 168967525) is (2S,4S)-6-[4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]-2-hydroxyphenoxy]-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-6-[4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]-2-hydroxyphenoxy]-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4S)-6-[4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]-2-hydroxyphenoxy]-4-hydroxyoxane-2-carboxylic acid is C[C@H](N)C(=O)N[C@@H](Cc1ccc(OC2C[C@@H](O)C[C@@H](C(=O)O)O2)c(O)c1)C(=O)O.
What is the InChIKey of (2S,4S)-6-[4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]-2-hydroxyphenoxy]-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is FQOOCIUDCZMCBV-ADCSRBQOSA-N. The full InChI is InChI=1S/C18H24N2O9/c1-8(19)16(23)20-11(17(24)25)4-9-2-3-13(12(22)5-9)28-15-7-10(21)6-14(29-15)18(26)27/h2-3,5,8,10-11,14-15,21-22H,4,6-7,19H2,1H3,(H,20,23)(H,24,25)(H,26,27)/t8-,10-,11-,14-,15?/m0/s1.
What are the key properties of (2S,4S)-6-[4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]-2-hydroxyphenoxy]-4-hydroxyoxane-2-carboxylic acid?
(2S,4S)-6-[4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]-2-hydroxyphenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 412.40 g/mol, XLogP of -0.82, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-6-[4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]-2-hydroxyphenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 168967525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).