(2S,3S)-2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitroanilino]-3-methylpentanoic acid

C16H21N3O7 — CID 120964597

IUPAC(2S,3S)-2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitroanilino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](Nc1ccc(C(=O)NCC(=O)OC)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C16H21N3O7/c1-4-9(2)14(16(22)23)18-11-6-5-10(7-12(11)19(24)25)15(21)17-8-13(20)26-3/h5-7,9,14,18H,4,8H2,1-3H3,(H,17,21)(H,22,23)/t9-,14-/m0/s1
InChIKeyBYPRDZBTQLKCKI-XPTSAGLGSA-N
MW367.36 g/mol
LogP1.41
Rot. Bonds9

About (2S,3S)-2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitroanilino]-3-methylpentanoic acid

(2S,3S)-2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitroanilino]-3-methylpentanoic acid (PubChem CID 120964597) has the molecular formula C16H21N3O7 and a molecular weight of 367.36 g/mol. Its IUPAC name is (2S,3S)-2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitroanilino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitroanilino]-3-methylpentanoic acid
PubChem CID120964597
Molecular FormulaC16H21N3O7
Molecular Weight367.36 g/mol
Exact Mass367.14
IUPAC Name(2S,3S)-2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitroanilino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](Nc1ccc(C(=O)NCC(=O)OC)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C16H21N3O7/c1-4-9(2)14(16(22)23)18-11-6-5-10(7-12(11)19(24)25)15(21)17-8-13(20)26-3/h5-7,9,14,18H,4,8H2,1-3H3,(H,17,21)(H,22,23)/t9-,14-/m0/s1
InChIKeyBYPRDZBTQLKCKI-XPTSAGLGSA-N
XLogP1.41
TPSA147.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid
CID 122050918
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
methyl 2-[[4-(cyclopent-3-en-1-ylamino)-3-nitrobenzoyl]amino]acetate
CID 133362138
3-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-N-methyl-2-nitroanilino]-2-methylpropanoic acid
CID 122065020
N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
CID 82989906
4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-nitrobenzenesulfonic acid
CID 122421982
N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide
CID 82990993
3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
CID 82991232
4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64996817
4-(1-cyclopropylethylamino)-N-ethyl-3-nitrobenzamide
CID 82990994
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064617
4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78977308

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitroanilino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitroanilino]-3-methylpentanoic acid (CID 120964597) is (2S,3S)-2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitroanilino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitroanilino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitroanilino]-3-methylpentanoic acid is CC[C@H](C)[C@H](Nc1ccc(C(=O)NCC(=O)OC)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S,3S)-2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitroanilino]-3-methylpentanoic acid?
The InChIKey is BYPRDZBTQLKCKI-XPTSAGLGSA-N. The full InChI is InChI=1S/C16H21N3O7/c1-4-9(2)14(16(22)23)18-11-6-5-10(7-12(11)19(24)25)15(21)17-8-13(20)26-3/h5-7,9,14,18H,4,8H2,1-3H3,(H,17,21)(H,22,23)/t9-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitroanilino]-3-methylpentanoic acid?
(2S,3S)-2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitroanilino]-3-methylpentanoic acid has a molecular weight of 367.36 g/mol, XLogP of 1.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitroanilino]-3-methylpentanoic acid is sourced from PubChem (CID 120964597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).