(2S)-2-[[(2R)-2-[[2-(hydroxyamino)-2-phenylacetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid

C16H23N3O5S — CID 141214061

IUPAC(2S)-2-[[(2R)-2-[[2-(hydroxyamino)-2-phenylacetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CS)NC(=O)C(NO)c1ccccc1)C(=O)O
InChIInChI=1S/C16H23N3O5S/c1-9(2)12(16(22)23)18-14(20)11(8-25)17-15(21)13(19-24)10-6-4-3-5-7-10/h3-7,9,11-13,19,24-25H,8H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/t11-,12-,13?/m0/s1
InChIKeySMHGDNRMPLMIGI-VYAYZGMFSA-N
MW369.44 g/mol
LogP0.35
Rot. Bonds9

About (2S)-2-[[(2R)-2-[[2-(hydroxyamino)-2-phenylacetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2R)-2-[[2-(hydroxyamino)-2-phenylacetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 141214061) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[2-(hydroxyamino)-2-phenylacetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[2-(hydroxyamino)-2-phenylacetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
PubChem CID141214061
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Name(2S)-2-[[(2R)-2-[[2-(hydroxyamino)-2-phenylacetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CS)NC(=O)C(NO)c1ccccc1)C(=O)O
InChIInChI=1S/C16H23N3O5S/c1-9(2)12(16(22)23)18-14(20)11(8-25)17-15(21)13(19-24)10-6-4-3-5-7-10/h3-7,9,11-13,19,24-25H,8H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/t11-,12-,13?/m0/s1
InChIKeySMHGDNRMPLMIGI-VYAYZGMFSA-N
XLogP0.35
TPSA127.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.44
LogP ≤ 50.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2R)-2-[[2-(hydroxyamino)-2-phenylacetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[2-(carbamoylamino)-2-phenylacetyl]amino]-3-methylbutanoic acid
CID 61136132
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 18240223
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18502481
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 19952003
(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 102144078
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 19951823
(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-benzamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 54085387
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18234552
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 18234513
2-acetamido-N-(1-phenylpropyl)-3-sulfanylpropanamide
CID 107769437
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 18750671
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 18223134

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[2-(hydroxyamino)-2-phenylacetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[2-(hydroxyamino)-2-phenylacetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid (CID 141214061) is (2S)-2-[[(2R)-2-[[2-(hydroxyamino)-2-phenylacetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[2-(hydroxyamino)-2-phenylacetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[2-(hydroxyamino)-2-phenylacetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)C(NO)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[[2-(hydroxyamino)-2-phenylacetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is SMHGDNRMPLMIGI-VYAYZGMFSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-9(2)12(16(22)23)18-14(20)11(8-25)17-15(21)13(19-24)10-6-4-3-5-7-10/h3-7,9,11-13,19,24-25H,8H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/t11-,12-,13?/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[2-(hydroxyamino)-2-phenylacetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2R)-2-[[2-(hydroxyamino)-2-phenylacetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 369.44 g/mol, XLogP of 0.35, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[2-(hydroxyamino)-2-phenylacetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 141214061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).