(2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoic acid

C10H18N2O4 — CID 7010527

IUPAC(2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoic acid
SMILESCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C10H18N2O4/c1-6(2)4-8(10(15)16)12-9(14)5-11-7(3)13/h6,8H,4-5H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyQXMNNNAFUOZTQZ-QMMMGPOBSA-N
MW230.26 g/mol
LogP-0.26
Rot. Bonds6

About (2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoic acid

(2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoic acid (PubChem CID 7010527) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is (2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoic acid
PubChem CID7010527
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name(2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoic acid
SMILESCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C10H18N2O4/c1-6(2)4-8(10(15)16)12-9(14)5-11-7(3)13/h6,8H,4-5H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyQXMNNNAFUOZTQZ-QMMMGPOBSA-N
XLogP-0.26
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoic acid (CID 7010527) is (2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoic acid is CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoic acid?
The InChIKey is QXMNNNAFUOZTQZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-6(2)4-8(10(15)16)12-9(14)5-11-7(3)13/h6,8H,4-5H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoic acid?
(2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoic acid has a molecular weight of 230.26 g/mol, XLogP of -0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-acetamidoacetyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 7010527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).