(2S)-2-[[4-(carboxymethyl)-3-methyl-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid

C18H24N2O5S — CID 67868603

IUPAC(2S)-2-[[4-(carboxymethyl)-3-methyl-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid
SMILESCC1CSCC(N[C@@H](CCc2ccccc2)C(=O)O)C(=O)N1CC(=O)O
InChIInChI=1S/C18H24N2O5S/c1-12-10-26-11-15(17(23)20(12)9-16(21)22)19-14(18(24)25)8-7-13-5-3-2-4-6-13/h2-6,12,14-15,19H,7-11H2,1H3,(H,21,22)(H,24,25)/t12?,14-,15?/m0/s1
InChIKeyBMSMRYMGJCYBPZ-BLZCZZARSA-N
MW380.47 g/mol
LogP1.08
Rot. Bonds8

About (2S)-2-[[4-(carboxymethyl)-3-methyl-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid

(2S)-2-[[4-(carboxymethyl)-3-methyl-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid (PubChem CID 67868603) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is (2S)-2-[[4-(carboxymethyl)-3-methyl-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(carboxymethyl)-3-methyl-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid
PubChem CID67868603
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name(2S)-2-[[4-(carboxymethyl)-3-methyl-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid
SMILESCC1CSCC(N[C@@H](CCc2ccccc2)C(=O)O)C(=O)N1CC(=O)O
InChIInChI=1S/C18H24N2O5S/c1-12-10-26-11-15(17(23)20(12)9-16(21)22)19-14(18(24)25)8-7-13-5-3-2-4-6-13/h2-6,12,14-15,19H,7-11H2,1H3,(H,21,22)(H,24,25)/t12?,14-,15?/m0/s1
InChIKeyBMSMRYMGJCYBPZ-BLZCZZARSA-N
XLogP1.08
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-(carboxymethyl)-3-methyl-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoic acid
CID 13375127
(2S)-2-[[1-(carboxymethyl)-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]-4-phenylbutanoic acid
CID 67865885
2-[(3S,6R)-5-oxo-6-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
CID 70364915
2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid
CID 23322524
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 13243516
ethyl (2R)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate
CID 67868960
2-[3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 67935682
[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl] cyclopropanecarboxylate
CID 70364825
2-(cyclopropylamino)-4-phenylbutanoic acid
CID 62880586
(3R,9aR)-6-[[(1S)-1-carboxy-3-phenylpropyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid
CID 101076145
2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid
CID 21478457
2-[[1-(2-carboxyethyl)-2-oxoazepan-3-yl]amino]-4-phenylbutanoic acid
CID 70547240

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(carboxymethyl)-3-methyl-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[4-(carboxymethyl)-3-methyl-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid (CID 67868603) is (2S)-2-[[4-(carboxymethyl)-3-methyl-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(carboxymethyl)-3-methyl-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-(carboxymethyl)-3-methyl-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid is CC1CSCC(N[C@@H](CCc2ccccc2)C(=O)O)C(=O)N1CC(=O)O.
What is the InChIKey of (2S)-2-[[4-(carboxymethyl)-3-methyl-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid?
The InChIKey is BMSMRYMGJCYBPZ-BLZCZZARSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-12-10-26-11-15(17(23)20(12)9-16(21)22)19-14(18(24)25)8-7-13-5-3-2-4-6-13/h2-6,12,14-15,19H,7-11H2,1H3,(H,21,22)(H,24,25)/t12?,14-,15?/m0/s1.
What are the key properties of (2S)-2-[[4-(carboxymethyl)-3-methyl-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid?
(2S)-2-[[4-(carboxymethyl)-3-methyl-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid has a molecular weight of 380.47 g/mol, XLogP of 1.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(carboxymethyl)-3-methyl-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 67868603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).