7-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid

C24H29N3O5S — CID 173151288

IUPAC7-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
SMILESCSCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(c1)CCCN(C(=O)O)C2
InChIInChI=1S/C24H29N3O5S/c1-33-13-11-21(26-23(29)32-16-17-6-3-2-4-7-17)22(28)25-20-10-9-19-15-27(24(30)31)12-5-8-18(19)14-20/h2-4,6-7,9-10,14,21H,5,8,11-13,15-16H2,1H3,(H,25,28)(H,26,29)(H,30,31)/t21-/m0/s1
InChIKeyZHOSQUGRCNJHKO-NRFANRHFSA-N
MW471.58 g/mol
LogP4.10
Rot. Bonds8

About 7-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid

7-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid (PubChem CID 173151288) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 7-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid.

Molecular Properties

Compound Name7-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
PubChem CID173151288
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name7-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
SMILESCSCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(c1)CCCN(C(=O)O)C2
InChIInChI=1S/C24H29N3O5S/c1-33-13-11-21(26-23(29)32-16-17-6-3-2-4-7-17)22(28)25-20-10-9-19-15-27(24(30)31)12-5-8-18(19)14-20/h2-4,6-7,9-10,14,21H,5,8,11-13,15-16H2,1H3,(H,25,28)(H,26,29)(H,30,31)/t21-/m0/s1
InChIKeyZHOSQUGRCNJHKO-NRFANRHFSA-N
XLogP4.10
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 7-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl 7-[[(2S)-4-[iodo(dimethyl)-λ4-sulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 140532678
benzyl N-[(2S)-5-amino-1-(2,3-dihydro-1H-inden-5-ylamino)-1,5-dioxopentan-2-yl]carbamate
CID 9369262
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910
(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 69153218
(2R)-2-amino-N-(2,3-dihydro-1H-inden-5-yl)-4-methylsulfanylbutanamide
CID 104906781
benzyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 92960158
5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 146629659
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 70837818
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
2-(carbamoylamino)-4-methylsulfanyl-N-(4-phenylmethoxyphenyl)butanamide
CID 4781913
(2,4,6-trichlorophenyl) (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate
CID 102428362

Frequently Asked Questions

What is the IUPAC name of 7-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
The IUPAC name of 7-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid (CID 173151288) is 7-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid.
What is the SMILES notation for 7-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
The canonical SMILES for 7-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid is CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(c1)CCCN(C(=O)O)C2.
What is the InChIKey of 7-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
The InChIKey is ZHOSQUGRCNJHKO-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-33-13-11-21(26-23(29)32-16-17-6-3-2-4-7-17)22(28)25-20-10-9-19-15-27(24(30)31)12-5-8-18(19)14-20/h2-4,6-7,9-10,14,21H,5,8,11-13,15-16H2,1H3,(H,25,28)(H,26,29)(H,30,31)/t21-/m0/s1.
What are the key properties of 7-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
7-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid has a molecular weight of 471.58 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid is sourced from PubChem (CID 173151288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).