(2S)-2-[(2,2-dimethylcyclopropyl)carbamoylamino]-4-phenylbutanoic acid

C16H22N2O3 — CID 104983619

IUPAC(2S)-2-[(2,2-dimethylcyclopropyl)carbamoylamino]-4-phenylbutanoic acid
SMILESCC1(C)CC1NC(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-16(2)10-13(16)18-15(21)17-12(14(19)20)9-8-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3,(H,19,20)(H2,17,18,21)/t12-,13?/m0/s1
InChIKeyAZOIVIDUMGMVHN-UEWDXFNNSA-N
MW290.36 g/mol
LogP2.17
Rot. Bonds6

About (2S)-2-[(2,2-dimethylcyclopropyl)carbamoylamino]-4-phenylbutanoic acid

(2S)-2-[(2,2-dimethylcyclopropyl)carbamoylamino]-4-phenylbutanoic acid (PubChem CID 104983619) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2S)-2-[(2,2-dimethylcyclopropyl)carbamoylamino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,2-dimethylcyclopropyl)carbamoylamino]-4-phenylbutanoic acid
PubChem CID104983619
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(2S)-2-[(2,2-dimethylcyclopropyl)carbamoylamino]-4-phenylbutanoic acid
SMILESCC1(C)CC1NC(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-16(2)10-13(16)18-15(21)17-12(14(19)20)9-8-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3,(H,19,20)(H2,17,18,21)/t12-,13?/m0/s1
InChIKeyAZOIVIDUMGMVHN-UEWDXFNNSA-N
XLogP2.17
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(cyclopropylcarbamoylamino)-4-phenylbutanoic acid
CID 104983243
(2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid
CID 104983577
(2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid
CID 104983645
2-(but-3-yn-2-ylcarbamoylamino)-4-phenylbutanoic acid
CID 114920730
(2S)-2-(2-methylprop-2-enylcarbamoylamino)-4-phenylbutanoic acid
CID 104983666
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
(2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid
CID 104983626
(2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid
CID 104983106
2-(2-methylsulfinylethylcarbamoylamino)-4-phenylbutanoic acid
CID 114920604
(2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid
CID 142848800
(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-phenylbutanoic acid
CID 104983323

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,2-dimethylcyclopropyl)carbamoylamino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[(2,2-dimethylcyclopropyl)carbamoylamino]-4-phenylbutanoic acid (CID 104983619) is (2S)-2-[(2,2-dimethylcyclopropyl)carbamoylamino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2,2-dimethylcyclopropyl)carbamoylamino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[(2,2-dimethylcyclopropyl)carbamoylamino]-4-phenylbutanoic acid is CC1(C)CC1NC(=O)N[C@@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2,2-dimethylcyclopropyl)carbamoylamino]-4-phenylbutanoic acid?
The InChIKey is AZOIVIDUMGMVHN-UEWDXFNNSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2)10-13(16)18-15(21)17-12(14(19)20)9-8-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3,(H,19,20)(H2,17,18,21)/t12-,13?/m0/s1.
What are the key properties of (2S)-2-[(2,2-dimethylcyclopropyl)carbamoylamino]-4-phenylbutanoic acid?
(2S)-2-[(2,2-dimethylcyclopropyl)carbamoylamino]-4-phenylbutanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,2-dimethylcyclopropyl)carbamoylamino]-4-phenylbutanoic acid is sourced from PubChem (CID 104983619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).