(2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid

C15H22N2O3 — CID 103995825

IUPAC(2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid
SMILESCC(C)(C)CCNC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C15H22N2O3/c1-15(2,3)9-10-16-14(20)17-12(13(18)19)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyWBIFYHNSVFNTGC-LBPRGKRZSA-N
MW278.35 g/mol
LogP2.55
Rot. Bonds5

About (2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid

(2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid (PubChem CID 103995825) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid
PubChem CID103995825
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid
SMILESCC(C)(C)CCNC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C15H22N2O3/c1-15(2,3)9-10-16-14(20)17-12(13(18)19)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyWBIFYHNSVFNTGC-LBPRGKRZSA-N
XLogP2.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,3-dimethylbutylamino)-2-phenylacetic acid
CID 62108848
(2S)-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]-2-phenylacetic acid
CID 103999864
(2S)-2-[2-(dimethylamino)ethylcarbamoylamino]-2-phenylacetic acid
CID 104898882
(2R)-2-(pentylcarbamoylamino)-2-phenylacetic acid
CID 61183256
(2R)-2-(3-fluoropropylcarbamoylamino)-2-phenylacetic acid
CID 113364436
(2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-2-phenylacetic acid
CID 104898888
2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid
CID 61481285
2-phenyl-2-(2-propan-2-yloxyethylcarbamoylamino)acetic acid
CID 104763777
(2R)-2-(but-3-enylcarbamoylamino)-2-phenylacetic acid
CID 113465864
(2S)-2-(2-cyclopentylethylcarbamoylamino)-2-phenylacetic acid
CID 103995518
2-(2-methylbutan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 61187307
(2S)-2-(3-ethoxypropylcarbamoylamino)-2-phenylacetic acid
CID 103994194

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid?
The IUPAC name of (2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid (CID 103995825) is (2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid?
The canonical SMILES for (2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid is CC(C)(C)CCNC(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid?
The InChIKey is WBIFYHNSVFNTGC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2,3)9-10-16-14(20)17-12(13(18)19)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1.
What are the key properties of (2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid?
(2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid has a molecular weight of 278.35 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,3-dimethylbutylcarbamoylamino)-2-phenylacetic acid is sourced from PubChem (CID 103995825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).