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

C12H23N3O6 — CID 145458200

IUPAC(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O
InChIInChI=1S/C12H23N3O6/c1-5(2)9(12(20)21)15-10(18)7(4-16)14-11(19)8(13)6(3)17/h5-9,16-17H,4,13H2,1-3H3,(H,14,19)(H,15,18)(H,20,21)/t6-,7+,8+,9+/m1/s1
InChIKeyIEZVHOULSUULHD-XGEHTFHBSA-N
MW305.33 g/mol
LogP-2.60
Rot. Bonds8

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

(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid (PubChem CID 145458200) has the molecular formula C12H23N3O6 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
PubChem CID145458200
Molecular FormulaC12H23N3O6
Molecular Weight305.33 g/mol
Exact Mass305.16
IUPAC Name(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)O
InChIInChI=1S/C12H23N3O6/c1-5(2)9(12(20)21)15-10(18)7(4-16)14-11(19)8(13)6(3)17/h5-9,16-17H,4,13H2,1-3H3,(H,14,19)(H,15,18)(H,20,21)/t6-,7+,8+,9+/m1/s1
InChIKeyIEZVHOULSUULHD-XGEHTFHBSA-N
XLogP-2.60
TPSA161.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.33
LogP ≤ 5-2.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]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]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid (CID 145458200) is (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](CO)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]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is IEZVHOULSUULHD-XGEHTFHBSA-N. The full InChI is InChI=1S/C12H23N3O6/c1-5(2)9(12(20)21)15-10(18)7(4-16)14-11(19)8(13)6(3)17/h5-9,16-17H,4,13H2,1-3H3,(H,14,19)(H,15,18)(H,20,21)/t6-,7+,8+,9+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 305.33 g/mol, XLogP of -2.60, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 145458200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).