(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid

C12H23N3O5 — CID 127046244

IUPAC(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O
InChIInChI=1S/C12H23N3O5/c1-5(2)9(12(19)20)15-10(17)6(3)14-11(18)8(13)7(4)16/h5-9,16H,13H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t6-,7+,8-,9-/m0/s1
InChIKeyXSLXHSYIVPGEER-KZVJFYERSA-N
MW289.33 g/mol
LogP-1.58
Rot. Bonds7

About (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 127046244) has the molecular formula C12H23N3O5 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
PubChem CID127046244
Molecular FormulaC12H23N3O5
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Name(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O
InChIInChI=1S/C12H23N3O5/c1-5(2)9(12(19)20)15-10(17)6(3)14-11(18)8(13)7(4)16/h5-9,16H,13H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t6-,7+,8-,9-/m0/s1
InChIKeyXSLXHSYIVPGEER-KZVJFYERSA-N
XLogP-1.58
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-1.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

Val-Ser
CID 6992640
Ser-Leu
CID 7015695
Alanylthreonine
CID 6427004
L-Valyl-L-valine
CID 107475
Ile-Thr
CID 18218220
Leucylthreonine
CID 18218222
Thr-Leu
CID 7021828
Ser-Val
CID 7020159
2-[(2-Amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid
CID 3621685
MART-1 (27-35) (human)
CID 9897305
Thr-Asp
CID 7016067
Thr-Val
CID 7020902

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid (CID 127046244) is (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is XSLXHSYIVPGEER-KZVJFYERSA-N. The full InChI is InChI=1S/C12H23N3O5/c1-5(2)9(12(19)20)15-10(17)6(3)14-11(18)8(13)7(4)16/h5-9,16H,13H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t6-,7+,8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 289.33 g/mol, XLogP of -1.58, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 127046244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).