(2S)-2-(pentan-2-ylcarbamoylamino)-2-phenylacetic acid

C14H20N2O3 — CID 113363099

IUPAC(2S)-2-(pentan-2-ylcarbamoylamino)-2-phenylacetic acid
SMILESCCCC(C)NC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C14H20N2O3/c1-3-7-10(2)15-14(19)16-12(13(17)18)11-8-5-4-6-9-11/h4-6,8-10,12H,3,7H2,1-2H3,(H,17,18)(H2,15,16,19)/t10?,12-/m0/s1
InChIKeyGOIXDEHWDPOBOJ-KFJBMODSSA-N
MW264.32 g/mol
LogP2.30
Rot. Bonds6

About (2S)-2-(pentan-2-ylcarbamoylamino)-2-phenylacetic acid

(2S)-2-(pentan-2-ylcarbamoylamino)-2-phenylacetic acid (PubChem CID 113363099) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S)-2-(pentan-2-ylcarbamoylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-(pentan-2-ylcarbamoylamino)-2-phenylacetic acid
PubChem CID113363099
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(2S)-2-(pentan-2-ylcarbamoylamino)-2-phenylacetic acid
SMILESCCCC(C)NC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C14H20N2O3/c1-3-7-10(2)15-14(19)16-12(13(17)18)11-8-5-4-6-9-11/h4-6,8-10,12H,3,7H2,1-2H3,(H,17,18)(H2,15,16,19)/t10?,12-/m0/s1
InChIKeyGOIXDEHWDPOBOJ-KFJBMODSSA-N
XLogP2.30
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-methylhexan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 63927354
(2S)-2-(1-ethoxypropan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 103998243
(2R)-2-(2-methylpentanoylamino)-2-phenylacetic acid
CID 61144889
(2R)-2-(3-methylpentan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 61465982
(2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 113342407
(2S)-2-[[(2S)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 103871030
(2S)-2-(2-methylbutylcarbamoylamino)-2-phenylacetic acid
CID 104899033
(2R)-2-[[(2S)-butan-2-yl]carbamoylamino]-N-methyl-2-phenylacetamide
CID 95320744
(2R)-2-(pentylcarbamoylamino)-2-phenylacetic acid
CID 61183256
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
2-(2-methylbutan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 61187307
ethane;2-phenyl-2-(propanoylamino)acetic acid
CID 169177605

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(pentan-2-ylcarbamoylamino)-2-phenylacetic acid?
The IUPAC name of (2S)-2-(pentan-2-ylcarbamoylamino)-2-phenylacetic acid (CID 113363099) is (2S)-2-(pentan-2-ylcarbamoylamino)-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-(pentan-2-ylcarbamoylamino)-2-phenylacetic acid?
The canonical SMILES for (2S)-2-(pentan-2-ylcarbamoylamino)-2-phenylacetic acid is CCCC(C)NC(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-(pentan-2-ylcarbamoylamino)-2-phenylacetic acid?
The InChIKey is GOIXDEHWDPOBOJ-KFJBMODSSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-7-10(2)15-14(19)16-12(13(17)18)11-8-5-4-6-9-11/h4-6,8-10,12H,3,7H2,1-2H3,(H,17,18)(H2,15,16,19)/t10?,12-/m0/s1.
What are the key properties of (2S)-2-(pentan-2-ylcarbamoylamino)-2-phenylacetic acid?
(2S)-2-(pentan-2-ylcarbamoylamino)-2-phenylacetic acid has a molecular weight of 264.32 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(pentan-2-ylcarbamoylamino)-2-phenylacetic acid is sourced from PubChem (CID 113363099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).