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

C12H20N2O5S — CID 107457572

IUPAC(2S)-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]butanedioic acid
SMILESCC1(C)CCN(C(=O)N[C@@H](CC(=O)O)C(=O)O)CCS1
InChIInChI=1S/C12H20N2O5S/c1-12(2)3-4-14(5-6-20-12)11(19)13-8(10(17)18)7-9(15)16/h8H,3-7H2,1-2H3,(H,13,19)(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyBEWNQTMGMQSIOW-QMMMGPOBSA-N
MW304.37 g/mol
LogP0.84
Rot. Bonds4

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

(2S)-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]butanedioic acid (PubChem CID 107457572) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is (2S)-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]butanedioic acid
PubChem CID107457572
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name(2S)-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]butanedioic acid
SMILESCC1(C)CCN(C(=O)N[C@@H](CC(=O)O)C(=O)O)CCS1
InChIInChI=1S/C12H20N2O5S/c1-12(2)3-4-14(5-6-20-12)11(19)13-8(10(17)18)7-9(15)16/h8H,3-7H2,1-2H3,(H,13,19)(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyBEWNQTMGMQSIOW-QMMMGPOBSA-N
XLogP0.84
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-4-amino-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4-oxobutanoic acid
CID 107457402
3-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4,4-dimethylpentanoic acid
CID 107457525
2-[[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]methyl]butanoic acid
CID 107457531
(2S)-2-[[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]butanedioic acid
CID 106320831
2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]pentanedioic acid
CID 81115043
1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione
CID 107454936
2-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-oxoethyl]sulfanylacetic acid
CID 107453679
(2R)-2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 81115379
3-hydroxy-2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 81115681
2-[carboxymethyl-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]acetic acid
CID 107457557
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 107300674
2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107453818

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]butanedioic acid?
The IUPAC name of (2S)-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]butanedioic acid (CID 107457572) is (2S)-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]butanedioic acid is CC1(C)CCN(C(=O)N[C@@H](CC(=O)O)C(=O)O)CCS1.
What is the InChIKey of (2S)-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]butanedioic acid?
The InChIKey is BEWNQTMGMQSIOW-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-12(2)3-4-14(5-6-20-12)11(19)13-8(10(17)18)7-9(15)16/h8H,3-7H2,1-2H3,(H,13,19)(H,15,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]butanedioic acid?
(2S)-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]butanedioic acid has a molecular weight of 304.37 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]butanedioic acid is sourced from PubChem (CID 107457572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).