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

C10H20N2O4 — CID 57281443

IUPAC(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O
InChIInChI=1S/C10H20N2O4/c1-4-5(2)8(10(15)16)12-9(14)7(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/t5-,6+,7-,8-/m0/s1
InChIKeyLUMXICQAOKVQOB-YWIQKCBGSA-N
MW232.28 g/mol
LogP-0.69
Rot. Bonds6

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

(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoic acid (PubChem CID 57281443) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
PubChem CID57281443
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Name(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O
InChIInChI=1S/C10H20N2O4/c1-4-5(2)8(10(15)16)12-9(14)7(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/t5-,6+,7-,8-/m0/s1
InChIKeyLUMXICQAOKVQOB-YWIQKCBGSA-N
XLogP-0.69
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Val-Ser
CID 6992640
Ser-Leu
CID 7015695
Ala-Ile
CID 7408079
Glycylisoleucine
CID 259613
2-[(2-Amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid
CID 3621685
MART-1 (27-35) (human)
CID 9897305
glycyl-L-isoleucine
CID 88079
Isoleucylisoleucine
CID 13879965
Ile-Thr
CID 18218220
Leucylthreonine
CID 18218222
Thr-Leu
CID 7021828
Ser-Val
CID 7020159

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoic acid (CID 57281443) is (2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is LUMXICQAOKVQOB-YWIQKCBGSA-N. The full InChI is InChI=1S/C10H20N2O4/c1-4-5(2)8(10(15)16)12-9(14)7(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/t5-,6+,7-,8-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 232.28 g/mol, XLogP of -0.69, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 57281443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).