(2S,3S)-2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid

C10H18N2O4 — CID 154682418

IUPAC(2S,3S)-2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)N(C)C(=O)CC(N)=O
InChIInChI=1S/C10H18N2O4/c1-4-6(2)9(10(15)16)12(3)8(14)5-7(11)13/h6,9H,4-5H2,1-3H3,(H2,11,13)(H,15,16)/t6-,9-/m0/s1
InChIKeyZXNVJWRJQRXWBB-RCOVLWMOSA-N
MW230.26 g/mol
LogP-0.18
Rot. Bonds6

About (2S,3S)-2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid

(2S,3S)-2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid (PubChem CID 154682418) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is (2S,3S)-2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid
PubChem CID154682418
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name(2S,3S)-2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)N(C)C(=O)CC(N)=O
InChIInChI=1S/C10H18N2O4/c1-4-6(2)9(10(15)16)12(3)8(14)5-7(11)13/h6,9H,4-5H2,1-3H3,(H2,11,13)(H,15,16)/t6-,9-/m0/s1
InChIKeyZXNVJWRJQRXWBB-RCOVLWMOSA-N
XLogP-0.18
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-methyl-2-[methyl-[3-(methylamino)-3-oxopropanoyl]amino]pentanoic acid
CID 154682430
benzyl 2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoate
CID 155059765
ethane;2-[ethyl(methyl)amino]-3-methylpentanoic acid
CID 143677823
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylpentanoate
CID 155456106
benzyl (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoate
CID 154682371
3-[(3-ethoxy-3-oxopropanoyl)-methylamino]-2-ethylbutanoic acid
CID 155046805
2-[2-carboxyethyl(ethyl)amino]-3-methylpentanoic acid
CID 82328693
3-amino-N-methyl-N-pentan-3-yl-3-sulfanylidenepropanamide
CID 43571357
2-[[2-(carbamoylamino)-3-methylpentanoyl]-methylamino]propanoic acid
CID 55096778
2-[amino(pentyl)amino]-3-methylpentanoic acid
CID 174299571
(2S,3S)-3-methyl-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]pentanoic acid
CID 61203270

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid (CID 154682418) is (2S,3S)-2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid is CC[C@H](C)[C@@H](C(=O)O)N(C)C(=O)CC(N)=O.
What is the InChIKey of (2S,3S)-2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid?
The InChIKey is ZXNVJWRJQRXWBB-RCOVLWMOSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-4-6(2)9(10(15)16)12(3)8(14)5-7(11)13/h6,9H,4-5H2,1-3H3,(H2,11,13)(H,15,16)/t6-,9-/m0/s1.
What are the key properties of (2S,3S)-2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid?
(2S,3S)-2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid has a molecular weight of 230.26 g/mol, XLogP of -0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid is sourced from PubChem (CID 154682418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).