(2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid

C18H20N2O4 — CID 91872599

IUPAC(2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@H](CNCc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H20N2O4/c21-17(22)16(12-19-11-14-7-3-1-4-8-14)20-18(23)24-13-15-9-5-2-6-10-15/h1-10,16,19H,11-13H2,(H,20,23)(H,21,22)/t16-/m1/s1
InChIKeyOAHOFSCUNXESMA-MRXNPFEDSA-N
MW328.37 g/mol
LogP2.16
Rot. Bonds8

About (2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid

(2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 91872599) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID91872599
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@H](CNCc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H20N2O4/c21-17(22)16(12-19-11-14-7-3-1-4-8-14)20-18(23)24-13-15-9-5-2-6-10-15/h1-10,16,19H,11-13H2,(H,20,23)(H,21,22)/t16-/m1/s1
InChIKeyOAHOFSCUNXESMA-MRXNPFEDSA-N
XLogP2.16
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[1-(benzylamino)-3-hydroxypropan-2-yl]carbamate
CID 10380925
(2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18346614
(2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 89488315
(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59611140
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
3-(2-diethoxyphosphorylethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 156666995
benzyl N-[(2R)-1-(benzylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 54125429
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
2-(phenylmethoxycarbonylamino)pent-4-ynoic acid
CID 15453291
(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid
CID 12771374
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 91872599) is (2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(N[C@H](CNCc1ccccc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is OAHOFSCUNXESMA-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20N2O4/c21-17(22)16(12-19-11-14-7-3-1-4-8-14)20-18(23)24-13-15-9-5-2-6-10-15/h1-10,16,19H,11-13H2,(H,20,23)(H,21,22)/t16-/m1/s1.
What are the key properties of (2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid?
(2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 328.37 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 91872599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).