(3S,6R)-6-acetamido-1-[2-methyl-2-(4-methylanilino)propanoyl]azepane-3-carboxylic acid

C20H29N3O4 — CID 170503653

IUPAC(3S,6R)-6-acetamido-1-[2-methyl-2-(4-methylanilino)propanoyl]azepane-3-carboxylic acid
SMILESCC(=O)N[C@@H]1CC[C@H](C(=O)O)CN(C(=O)C(C)(C)Nc2ccc(C)cc2)C1
InChIInChI=1S/C20H29N3O4/c1-13-5-8-16(9-6-13)22-20(3,4)19(27)23-11-15(18(25)26)7-10-17(12-23)21-14(2)24/h5-6,8-9,15,17,22H,7,10-12H2,1-4H3,(H,21,24)(H,25,26)/t15-,17+/m0/s1
InChIKeyMHVRKIGUGZVQHA-DOTOQJQBSA-N
MW375.47 g/mol
LogP2.01
Rot. Bonds5

About (3S,6R)-6-acetamido-1-[2-methyl-2-(4-methylanilino)propanoyl]azepane-3-carboxylic acid

(3S,6R)-6-acetamido-1-[2-methyl-2-(4-methylanilino)propanoyl]azepane-3-carboxylic acid (PubChem CID 170503653) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is (3S,6R)-6-acetamido-1-[2-methyl-2-(4-methylanilino)propanoyl]azepane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6R)-6-acetamido-1-[2-methyl-2-(4-methylanilino)propanoyl]azepane-3-carboxylic acid
PubChem CID170503653
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name(3S,6R)-6-acetamido-1-[2-methyl-2-(4-methylanilino)propanoyl]azepane-3-carboxylic acid
SMILESCC(=O)N[C@@H]1CC[C@H](C(=O)O)CN(C(=O)C(C)(C)Nc2ccc(C)cc2)C1
InChIInChI=1S/C20H29N3O4/c1-13-5-8-16(9-6-13)22-20(3,4)19(27)23-11-15(18(25)26)7-10-17(12-23)21-14(2)24/h5-6,8-9,15,17,22H,7,10-12H2,1-4H3,(H,21,24)(H,25,26)/t15-,17+/m0/s1
InChIKeyMHVRKIGUGZVQHA-DOTOQJQBSA-N
XLogP2.01
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-2-(4-methylanilino)propan-1-one;dihydrochloride
CID 154884834
cis-(1R,3S)-3-acetamidocyclopentane-1-carboxylic acid
CID 106320767
1-[[1-(4-methylbenzoyl)piperidin-4-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122000335
2-(3-acetamidopiperidin-1-yl)-N-(4-methylphenyl)acetamide
CID 60511665
5-methyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122119751
3-(4-methylanilino)cyclobutane-1-carboxylic acid
CID 117027720
4-(3-acetamidopiperidine-1-carbonyl)benzoic acid
CID 126774407
3-[[2-amino-2-(4-methylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 103869698
N-[1-[2-[4-(3,3,3-trifluoropropyl)anilino]acetyl]piperidin-3-yl]acetamide
CID 154742860
(3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81119655
4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 120687281
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-acetamido-1-[2-methyl-2-(4-methylanilino)propanoyl]azepane-3-carboxylic acid?
The IUPAC name of (3S,6R)-6-acetamido-1-[2-methyl-2-(4-methylanilino)propanoyl]azepane-3-carboxylic acid (CID 170503653) is (3S,6R)-6-acetamido-1-[2-methyl-2-(4-methylanilino)propanoyl]azepane-3-carboxylic acid.
What is the SMILES notation for (3S,6R)-6-acetamido-1-[2-methyl-2-(4-methylanilino)propanoyl]azepane-3-carboxylic acid?
The canonical SMILES for (3S,6R)-6-acetamido-1-[2-methyl-2-(4-methylanilino)propanoyl]azepane-3-carboxylic acid is CC(=O)N[C@@H]1CC[C@H](C(=O)O)CN(C(=O)C(C)(C)Nc2ccc(C)cc2)C1.
What is the InChIKey of (3S,6R)-6-acetamido-1-[2-methyl-2-(4-methylanilino)propanoyl]azepane-3-carboxylic acid?
The InChIKey is MHVRKIGUGZVQHA-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-13-5-8-16(9-6-13)22-20(3,4)19(27)23-11-15(18(25)26)7-10-17(12-23)21-14(2)24/h5-6,8-9,15,17,22H,7,10-12H2,1-4H3,(H,21,24)(H,25,26)/t15-,17+/m0/s1.
What are the key properties of (3S,6R)-6-acetamido-1-[2-methyl-2-(4-methylanilino)propanoyl]azepane-3-carboxylic acid?
(3S,6R)-6-acetamido-1-[2-methyl-2-(4-methylanilino)propanoyl]azepane-3-carboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-acetamido-1-[2-methyl-2-(4-methylanilino)propanoyl]azepane-3-carboxylic acid is sourced from PubChem (CID 170503653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).