(2S,3S)-3-methyl-2-(2-methylprop-2-enoylamino)pentanoic acid

C10H17NO3 — CID 18654755

IUPAC(2S,3S)-3-methyl-2-(2-methylprop-2-enoylamino)pentanoic acid
SMILESC=C(C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C10H17NO3/c1-5-7(4)8(10(13)14)11-9(12)6(2)3/h7-8H,2,5H2,1,3-4H3,(H,11,12)(H,13,14)/t7-,8-/m0/s1
InChIKeyVGVMIIBAJHREDJ-YUMQZZPRSA-N
MW199.25 g/mol
LogP1.18
Rot. Bonds5

About (2S,3S)-3-methyl-2-(2-methylprop-2-enoylamino)pentanoic acid

(2S,3S)-3-methyl-2-(2-methylprop-2-enoylamino)pentanoic acid (PubChem CID 18654755) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-(2-methylprop-2-enoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-(2-methylprop-2-enoylamino)pentanoic acid
PubChem CID18654755
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(2S,3S)-3-methyl-2-(2-methylprop-2-enoylamino)pentanoic acid
SMILESC=C(C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C10H17NO3/c1-5-7(4)8(10(13)14)11-9(12)6(2)3/h7-8H,2,5H2,1,3-4H3,(H,11,12)(H,13,14)/t7-,8-/m0/s1
InChIKeyVGVMIIBAJHREDJ-YUMQZZPRSA-N
XLogP1.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 7036275
N-(1-Hydroxyethylidene)isoleucine
CID 306109
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CID 7036277
N2-(2-Methylacryloyl)-L-lysine
CID 18634837
3-Methyl-2-(2-methylpropanamido)pentanoic acid
CID 16777214
(2S,3R)-2-acetamido-3-methylpentanoic acid
CID 76501
(2S)-2-Acetamido-3-methyl-pentanoic acid
CID 2802421
N-(2-Methylacryloyl)-L-glutamic acid
CID 18595884
D-Alloisoleucine, N-acetyl-
CID 7036279
Methacrylyl-DL-valine
CID 10130263
(S)-2-Amino-6-methacrylamidohexanoic acid
CID 18391586
Acetyl-D-isoleucin
CID 18603705

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-(2-methylprop-2-enoylamino)pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-(2-methylprop-2-enoylamino)pentanoic acid (CID 18654755) is (2S,3S)-3-methyl-2-(2-methylprop-2-enoylamino)pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-(2-methylprop-2-enoylamino)pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-(2-methylprop-2-enoylamino)pentanoic acid is C=C(C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-3-methyl-2-(2-methylprop-2-enoylamino)pentanoic acid?
The InChIKey is VGVMIIBAJHREDJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H17NO3/c1-5-7(4)8(10(13)14)11-9(12)6(2)3/h7-8H,2,5H2,1,3-4H3,(H,11,12)(H,13,14)/t7-,8-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-(2-methylprop-2-enoylamino)pentanoic acid?
(2S,3S)-3-methyl-2-(2-methylprop-2-enoylamino)pentanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-(2-methylprop-2-enoylamino)pentanoic acid is sourced from PubChem (CID 18654755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).