(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutane-1-sulfonic acid

C14H22N2O4S — CID 15929428

IUPAC(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutane-1-sulfonic acid
SMILESCC(C)[C@@H](CS(=O)(=O)O)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C14H22N2O4S/c1-10(2)13(9-21(18,19)20)16-14(17)12(15)8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,15H2,1-2H3,(H,16,17)(H,18,19,20)/t12-,13+/m0/s1
InChIKeyJACZJZVVHJVWDU-QWHCGFSZSA-N
MW314.41 g/mol
LogP0.58
Rot. Bonds7

About (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutane-1-sulfonic acid

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutane-1-sulfonic acid (PubChem CID 15929428) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutane-1-sulfonic acid
PubChem CID15929428
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutane-1-sulfonic acid
SMILESCC(C)[C@@H](CS(=O)(=O)O)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C14H22N2O4S/c1-10(2)13(9-21(18,19)20)16-14(17)12(15)8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,15H2,1-2H3,(H,16,17)(H,18,19,20)/t12-,13+/m0/s1
InChIKeyJACZJZVVHJVWDU-QWHCGFSZSA-N
XLogP0.58
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064
2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 46208268
(2R)-2-amino-N-butan-2-yl-3-phenylpropanamide
CID 78985447
2-amino-3-phenyl-N-(1-phenylethyl)propanamide
CID 24709310
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
[(1R)-1-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]ethyl]phosphonic acid
CID 54374404
(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 102144078
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]propanoic acid
CID 18223062
1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylphosphonous acid
CID 22811613
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11059230
[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]boronic acid
CID 74765736

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutane-1-sulfonic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutane-1-sulfonic acid (CID 15929428) is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutane-1-sulfonic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutane-1-sulfonic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutane-1-sulfonic acid is CC(C)[C@@H](CS(=O)(=O)O)NC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutane-1-sulfonic acid?
The InChIKey is JACZJZVVHJVWDU-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-10(2)13(9-21(18,19)20)16-14(17)12(15)8-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,15H2,1-2H3,(H,16,17)(H,18,19,20)/t12-,13+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutane-1-sulfonic acid?
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutane-1-sulfonic acid has a molecular weight of 314.41 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutane-1-sulfonic acid is sourced from PubChem (CID 15929428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).