(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H22N2O4 — CID 59611140

IUPAC(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CNCc1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)10-16-9-11-7-5-4-6-8-11/h4-8,12,16H,9-10H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyOJPNNZUWQFBECJ-LBPRGKRZSA-N
MW294.35 g/mol
LogP1.75
Rot. Bonds6

About (2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 59611140) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID59611140
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CNCc1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)10-16-9-11-7-5-4-6-8-11/h4-8,12,16H,9-10H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyOJPNNZUWQFBECJ-LBPRGKRZSA-N
XLogP1.75
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
(2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 91872599
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
tert-butyl N-[(2S,3S)-1-(benzylamino)-3-methylpentan-2-yl]carbamate
CID 142634434
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 21148026
(2S)-3-[[hydroxy(phenylmethoxy)methyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 143011465
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
tert-butyl N-[(2S)-5-(benzylamino)-4-hydroxy-1-phenylpentan-2-yl]carbamate
CID 66832875
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 14606139

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 59611140) is (2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](CNCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is OJPNNZUWQFBECJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)10-16-9-11-7-5-4-6-8-11/h4-8,12,16H,9-10H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 59611140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).