(2S,3R)-2-amino-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-hydroxybutanamide

C11H23N3O5S — CID 123159562

IUPAC(2S,3R)-2-amino-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-hydroxybutanamide
SMILESC[C@@H](O)[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@H](CO)[C@@H](C)O
InChIInChI=1S/C11H23N3O5S/c1-5(16)7(3-15)13-10(18)8(4-20)14-11(19)9(12)6(2)17/h5-9,15-17,20H,3-4,12H2,1-2H3,(H,13,18)(H,14,19)/t5-,6-,7-,8+,9+/m1/s1
InChIKeyYBPBUWWISMSNOP-HXLXBVJFSA-N
MW309.39 g/mol
LogP-3.03
Rot. Bonds8

About (2S,3R)-2-amino-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-hydroxybutanamide

(2S,3R)-2-amino-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-hydroxybutanamide (PubChem CID 123159562) has the molecular formula C11H23N3O5S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2S,3R)-2-amino-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-hydroxybutanamide.

Molecular Properties

Compound Name(2S,3R)-2-amino-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-hydroxybutanamide
PubChem CID123159562
Molecular FormulaC11H23N3O5S
Molecular Weight309.39 g/mol
Exact Mass309.14
IUPAC Name(2S,3R)-2-amino-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-hydroxybutanamide
SMILESC[C@@H](O)[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@H](CO)[C@@H](C)O
InChIInChI=1S/C11H23N3O5S/c1-5(16)7(3-15)13-10(18)8(4-20)14-11(19)9(12)6(2)17/h5-9,15-17,20H,3-4,12H2,1-2H3,(H,13,18)(H,14,19)/t5-,6-,7-,8+,9+/m1/s1
InChIKeyYBPBUWWISMSNOP-HXLXBVJFSA-N
XLogP-3.03
TPSA144.91 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.39
LogP ≤ 5-3.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-amino-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-hydroxybutanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 134827077
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 18224466
2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoic acid
CID 18218245
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18747003
2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18224176
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 19940541
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 145458197
(2S)-2-[[(2S)-2-[[(2R)-2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 87620003
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18745180
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18748787
5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
CID 18224255
2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 18746709

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-hydroxybutanamide?
The IUPAC name of (2S,3R)-2-amino-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-hydroxybutanamide (CID 123159562) is (2S,3R)-2-amino-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-hydroxybutanamide.
What is the SMILES notation for (2S,3R)-2-amino-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-hydroxybutanamide?
The canonical SMILES for (2S,3R)-2-amino-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-hydroxybutanamide is C[C@@H](O)[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@H](CO)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-amino-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-hydroxybutanamide?
The InChIKey is YBPBUWWISMSNOP-HXLXBVJFSA-N. The full InChI is InChI=1S/C11H23N3O5S/c1-5(16)7(3-15)13-10(18)8(4-20)14-11(19)9(12)6(2)17/h5-9,15-17,20H,3-4,12H2,1-2H3,(H,13,18)(H,14,19)/t5-,6-,7-,8+,9+/m1/s1.
What are the key properties of (2S,3R)-2-amino-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-hydroxybutanamide?
(2S,3R)-2-amino-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-hydroxybutanamide has a molecular weight of 309.39 g/mol, XLogP of -3.03, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-N-[(2R)-1-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-3-hydroxybutanamide is sourced from PubChem (CID 123159562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).