(2S)-5-(carbamoylamino)-2-methylpentanoic acid

C7H14N2O3 — CID 118974747

IUPAC(2S)-5-(carbamoylamino)-2-methylpentanoic acid
SMILESC[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C7H14N2O3/c1-5(6(10)11)3-2-4-9-7(8)12/h5H,2-4H2,1H3,(H,10,11)(H3,8,9,12)/t5-/m0/s1
InChIKeyUIDQVOONSAXUAS-YFKPBYRVSA-N
MW174.20 g/mol
LogP0.16
Rot. Bonds5

About (2S)-5-(carbamoylamino)-2-methylpentanoic acid

(2S)-5-(carbamoylamino)-2-methylpentanoic acid (PubChem CID 118974747) has the molecular formula C7H14N2O3 and a molecular weight of 174.20 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-5-(carbamoylamino)-2-methylpentanoic acid
PubChem CID118974747
Molecular FormulaC7H14N2O3
Molecular Weight174.20 g/mol
Exact Mass174.10
IUPAC Name(2S)-5-(carbamoylamino)-2-methylpentanoic acid
SMILESC[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C7H14N2O3/c1-5(6(10)11)3-2-4-9-7(8)12/h5H,2-4H2,1H3,(H,10,11)(H3,8,9,12)/t5-/m0/s1
InChIKeyUIDQVOONSAXUAS-YFKPBYRVSA-N
XLogP0.16
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-(carbamoylamino)-2-(ethylamino)pentanoic acid
CID 22864128
(2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid
CID 87631633
5-[(2-amino-3-methylbutanoyl)amino]-2-methylpentanoic acid
CID 115867248
(2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid
CID 87065655
(2R)-2,6-bis(carbamoylamino)hexanoic acid
CID 2512815
2-methyl-5-(propan-2-ylcarbamoylamino)pentanoic acid
CID 104682853
2-methyl-5-(methylamino)pentanoic acid
CID 59942755
5-[[(2R)-2-aminopentanoyl]amino]-2-methylpentanoic acid
CID 103870686
5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-methylpentanoic acid
CID 104682784
4-methylhexylurea
CID 59582725
bis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);zinc
CID 166523784
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;hydrochloride
CID 72941546

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-2-methylpentanoic acid?
The IUPAC name of (2S)-5-(carbamoylamino)-2-methylpentanoic acid (CID 118974747) is (2S)-5-(carbamoylamino)-2-methylpentanoic acid.
What is the SMILES notation for (2S)-5-(carbamoylamino)-2-methylpentanoic acid?
The canonical SMILES for (2S)-5-(carbamoylamino)-2-methylpentanoic acid is C[C@@H](CCCNC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-(carbamoylamino)-2-methylpentanoic acid?
The InChIKey is UIDQVOONSAXUAS-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H14N2O3/c1-5(6(10)11)3-2-4-9-7(8)12/h5H,2-4H2,1H3,(H,10,11)(H3,8,9,12)/t5-/m0/s1.
What are the key properties of (2S)-5-(carbamoylamino)-2-methylpentanoic acid?
(2S)-5-(carbamoylamino)-2-methylpentanoic acid has a molecular weight of 174.20 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(carbamoylamino)-2-methylpentanoic acid is sourced from PubChem (CID 118974747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).