(2S)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

C12H16ClN3O3S — CID 106443407

IUPAC(2S)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)(SCC(=O)Nc1cccnc1Cl)[C@@H](N)C(=O)O
InChIInChI=1S/C12H16ClN3O3S/c1-12(2,9(14)11(18)19)20-6-8(17)16-7-4-3-5-15-10(7)13/h3-5,9H,6,14H2,1-2H3,(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyLLGIEVWRZRQBLV-VIFPVBQESA-N
MW317.80 g/mol
LogP1.60
Rot. Bonds6

About (2S)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

(2S)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 106443407) has the molecular formula C12H16ClN3O3S and a molecular weight of 317.80 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID106443407
Molecular FormulaC12H16ClN3O3S
Molecular Weight317.80 g/mol
Exact Mass317.06
IUPAC Name(2S)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)(SCC(=O)Nc1cccnc1Cl)[C@@H](N)C(=O)O
InChIInChI=1S/C12H16ClN3O3S/c1-12(2,9(14)11(18)19)20-6-8(17)16-7-4-3-5-15-10(7)13/h3-5,9H,6,14H2,1-2H3,(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyLLGIEVWRZRQBLV-VIFPVBQESA-N
XLogP1.60
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid with MolForge

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Related Compounds

(2R)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442603
(2R)-2-amino-3-methyl-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 106442887
4-[(2-chloro-3-pyridinyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302439
2-amino-N-(2-chloro-3-pyridinyl)-2-methylbutanamide
CID 79797005
N-(2-chloro-3-pyridinyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 18276902
N-(2-chloro-3-pyridinyl)-2-(methylamino)acetamide
CID 43222204
2-(2-bromophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)acetamide
CID 51258941
2-anilino-N-(2-chloro-3-pyridinyl)acetamide
CID 60661396
(2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid
CID 106443701
N,2-bis(2-chloro-3-pyridinyl)acetamide
CID 139691100
N-(2-chloro-3-pyridinyl)-3-(propan-2-ylamino)propanamide
CID 60853808
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8856113

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 106443407) is (2S)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is CC(C)(SCC(=O)Nc1cccnc1Cl)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is LLGIEVWRZRQBLV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16ClN3O3S/c1-12(2,9(14)11(18)19)20-6-8(17)16-7-4-3-5-15-10(7)13/h3-5,9H,6,14H2,1-2H3,(H,16,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
(2S)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 317.80 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 106443407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).