(2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-methylbutanoate

C9H18N2O4 — CID 7020901

IUPAC(2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)[O-]
InChIInChI=1S/C9H18N2O4/c1-4(2)7(9(14)15)11-8(13)6(10)5(3)12/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1
InChIKeyCKHWEVXPLJBEOZ-VQVTYTSYSA-N
MW218.25 g/mol
LogP-3.13
Rot. Bonds5

About (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-methylbutanoate

(2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-methylbutanoate (PubChem CID 7020901) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-methylbutanoate
PubChem CID7020901
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name(2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)[O-]
InChIInChI=1S/C9H18N2O4/c1-4(2)7(9(14)15)11-8(13)6(10)5(3)12/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1
InChIKeyCKHWEVXPLJBEOZ-VQVTYTSYSA-N
XLogP-3.13
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-3.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-methylbutanoate 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,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-methylbutanoate?
The IUPAC name of (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-methylbutanoate (CID 7020901) is (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-methylbutanoate?
The InChIKey is CKHWEVXPLJBEOZ-VQVTYTSYSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-4(2)7(9(14)15)11-8(13)6(10)5(3)12/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-methylbutanoate?
(2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-methylbutanoate has a molecular weight of 218.25 g/mol, XLogP of -3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-2-azaniumyl-3-hydroxybutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 7020901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).