(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid

C15H28N4O7 — CID 175735300

IUPAC(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C15H28N4O7/c1-7(2)4-9(16)13(23)18-10(6-20)14(24)17-5-11(22)19-12(8(3)21)15(25)26/h7-10,12,20-21H,4-6,16H2,1-3H3,(H,17,24)(H,18,23)(H,19,22)(H,25,26)/t8-,9+,10+,12+/m1/s1
InChIKeyAZRBVLBXNDLWJF-WDCWCFNPSA-N
MW376.41 g/mol
LogP-3.10
Rot. Bonds11

About (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 175735300) has the molecular formula C15H28N4O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
PubChem CID175735300
Molecular FormulaC15H28N4O7
Molecular Weight376.41 g/mol
Exact Mass376.20
IUPAC Name(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C15H28N4O7/c1-7(2)4-9(16)13(23)18-10(6-20)14(24)17-5-11(22)19-12(8(3)21)15(25)26/h7-10,12,20-21H,4-6,16H2,1-3H3,(H,17,24)(H,18,23)(H,19,22)(H,25,26)/t8-,9+,10+,12+/m1/s1
InChIKeyAZRBVLBXNDLWJF-WDCWCFNPSA-N
XLogP-3.10
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.41
LogP ≤ 5-3.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

(3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 175942963
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 18300888
(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 145456519
(4S)-4-amino-5-[[(2S)-1-[[2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175716267
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 18299693
(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 71440914
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoic acid
CID 18300872
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 22705243
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18300391
2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 104903192
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 22706335
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18301067

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid (CID 175735300) is (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid is CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid?
The InChIKey is AZRBVLBXNDLWJF-WDCWCFNPSA-N. The full InChI is InChI=1S/C15H28N4O7/c1-7(2)4-9(16)13(23)18-10(6-20)14(24)17-5-11(22)19-12(8(3)21)15(25)26/h7-10,12,20-21H,4-6,16H2,1-3H3,(H,17,24)(H,18,23)(H,19,22)(H,25,26)/t8-,9+,10+,12+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 376.41 g/mol, XLogP of -3.10, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 175735300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).