(2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid

C12H23N3O4 — CID 114162518

IUPAC(2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)NCCCCC(N)=O)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-12(2,3)9(10(17)18)15-11(19)14-7-5-4-6-8(13)16/h9H,4-7H2,1-3H3,(H2,13,16)(H,17,18)(H2,14,15,19)/t9-/m1/s1
InChIKeyFBCMKKRFNBAXTA-SECBINFHSA-N
MW273.33 g/mol
LogP0.44
Rot. Bonds7

About (2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid

(2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 114162518) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID114162518
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name(2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)NCCCCC(N)=O)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-12(2,3)9(10(17)18)15-11(19)14-7-5-4-6-8(13)16/h9H,4-7H2,1-3H3,(H2,13,16)(H,17,18)(H2,14,15,19)/t9-/m1/s1
InChIKeyFBCMKKRFNBAXTA-SECBINFHSA-N
XLogP0.44
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103928257
(2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid
CID 103928213
(2R)-2-(2-aminoethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927689
(2R)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbutanoic acid
CID 106238604
(2R)-2-(5-methoxypentylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 114131664
(2S)-2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]-3,3-dimethylbutanoic acid
CID 103996460
(2R)-2-[4-(2-methoxyethoxy)butylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 104860994
(2R)-2-(3-ethoxypropylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 113353155
(2R)-3,3-dimethyl-2-(3-methylbutylcarbamoylamino)butanoic acid
CID 103927496
3-[(5-amino-5-oxopentyl)carbamoylamino]-5,5-dimethylhexanoic acid
CID 106239160
(2S)-2-(3-cyclopentylpropylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103995487
2-(ethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 43468018

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid (CID 114162518) is (2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)NCCCCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is FBCMKKRFNBAXTA-SECBINFHSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-12(2,3)9(10(17)18)15-11(19)14-7-5-4-6-8(13)16/h9H,4-7H2,1-3H3,(H2,13,16)(H,17,18)(H2,14,15,19)/t9-/m1/s1.
What are the key properties of (2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.44, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 114162518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).