(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid

C14H24N2O7 — CID 101271395

IUPAC(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)OC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C14H24N2O7/c1-7(2)5-9(11(17)18)15-13(21)23-14(22)16-10(12(19)20)6-8(3)4/h7-10H,5-6H2,1-4H3,(H,15,21)(H,16,22)(H,17,18)(H,19,20)/t9-,10-/m0/s1
InChIKeyHYBXAUJFQLZPGU-UWVGGRQHSA-N
MW332.35 g/mol
LogP1.42
Rot. Bonds8

About (2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid

(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid (PubChem CID 101271395) has the molecular formula C14H24N2O7 and a molecular weight of 332.35 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid
PubChem CID101271395
Molecular FormulaC14H24N2O7
Molecular Weight332.35 g/mol
Exact Mass332.16
IUPAC Name(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)OC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C14H24N2O7/c1-7(2)5-9(11(17)18)15-13(21)23-14(22)16-10(12(19)20)6-8(3)4/h7-10H,5-6H2,1-4H3,(H,15,21)(H,16,22)(H,17,18)(H,19,20)/t9-,10-/m0/s1
InChIKeyHYBXAUJFQLZPGU-UWVGGRQHSA-N
XLogP1.42
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoic acid
CID 101027810
(2S)-2-(2-bromoethoxycarbonylamino)-4-methylpentanoic acid
CID 71395825
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
4-methyl-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 139035177
2-[(3-methoxy-2-methylpropanoyl)amino]-4-methylpentanoic acid
CID 119188229
(2R)-2-[[(1R)-1-carboxy-3-methylbutyl]carbamoyloxy]pentanedioic acid
CID 155538994
(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid
CID 2795110
2-(dimethylcarbamoylamino)-4-methylpentanoic acid
CID 61194019
2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 78973229

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid (CID 101271395) is (2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)OC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid?
The InChIKey is HYBXAUJFQLZPGU-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H24N2O7/c1-7(2)5-9(11(17)18)15-13(21)23-14(22)16-10(12(19)20)6-8(3)4/h7-10H,5-6H2,1-4H3,(H,15,21)(H,16,22)(H,17,18)(H,19,20)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid?
(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid has a molecular weight of 332.35 g/mol, XLogP of 1.42, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 101271395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).