(2S)-4-amino-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4-oxobutanoic acid

C12H21N3O4S — CID 107457402

IUPAC(2S)-4-amino-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4-oxobutanoic acid
SMILESCC1(C)CCN(C(=O)N[C@@H](CC(N)=O)C(=O)O)CCS1
InChIInChI=1S/C12H21N3O4S/c1-12(2)3-4-15(5-6-20-12)11(19)14-8(10(17)18)7-9(13)16/h8H,3-7H2,1-2H3,(H2,13,16)(H,14,19)(H,17,18)/t8-/m0/s1
InChIKeyOTUUBDBDPKXHQG-QMMMGPOBSA-N
MW303.38 g/mol
LogP0.24
Rot. Bonds4

About (2S)-4-amino-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4-oxobutanoic acid

(2S)-4-amino-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 107457402) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is (2S)-4-amino-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4-oxobutanoic acid
PubChem CID107457402
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name(2S)-4-amino-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4-oxobutanoic acid
SMILESCC1(C)CCN(C(=O)N[C@@H](CC(N)=O)C(=O)O)CCS1
InChIInChI=1S/C12H21N3O4S/c1-12(2)3-4-15(5-6-20-12)11(19)14-8(10(17)18)7-9(13)16/h8H,3-7H2,1-2H3,(H2,13,16)(H,14,19)(H,17,18)/t8-/m0/s1
InChIKeyOTUUBDBDPKXHQG-QMMMGPOBSA-N
XLogP0.24
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-4-amino-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]butanedioic acid
CID 107457572
3-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4,4-dimethylpentanoic acid
CID 107457525
(2S)-4-amino-4-oxo-2-(piperidine-1-carbonylamino)butanoic acid
CID 63716218
(2R)-4-amino-2-[(3-hydroxy-3-methylpiperidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 114005879
(2S)-4-amino-4-oxo-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid
CID 103500595
5-amino-2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 62931188
2-[[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]methyl]butanoic acid
CID 107457531
(2R)-4-amino-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]-4-oxobutanoic acid
CID 107827567
(2R)-4-amino-2-(1,4-oxazepane-4-carbonylamino)-4-oxobutanoic acid
CID 107827630
(2R)-4-amino-2-[(4-ethoxypiperidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 107826479
(2R)-2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 81115379
3-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoic acid
CID 107454128

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4-oxobutanoic acid (CID 107457402) is (2S)-4-amino-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4-oxobutanoic acid is CC1(C)CCN(C(=O)N[C@@H](CC(N)=O)C(=O)O)CCS1.
What is the InChIKey of (2S)-4-amino-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4-oxobutanoic acid?
The InChIKey is OTUUBDBDPKXHQG-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-12(2)3-4-15(5-6-20-12)11(19)14-8(10(17)18)7-9(13)16/h8H,3-7H2,1-2H3,(H2,13,16)(H,14,19)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 303.38 g/mol, XLogP of 0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 107457402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).