(2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoic acid

C18H19NO5 — CID 6993425

IUPAC(2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](COCc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H19NO5/c20-17(21)16(13-23-11-14-7-3-1-4-8-14)19-18(22)24-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,22)(H,20,21)/t16-/m0/s1
InChIKeyCYYRLHUAMWRBHC-INIZCTEOSA-N
MW329.35 g/mol
LogP2.58
Rot. Bonds8

About (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 6993425) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID6993425
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name(2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](COCc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H19NO5/c20-17(21)16(13-23-11-14-7-3-1-4-8-14)19-18(22)24-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,22)(H,20,21)/t16-/m0/s1
InChIKeyCYYRLHUAMWRBHC-INIZCTEOSA-N
XLogP2.58
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoic acid (CID 6993425) is (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](COCc1ccccc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is CYYRLHUAMWRBHC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19NO5/c20-17(21)16(13-23-11-14-7-3-1-4-8-14)19-18(22)24-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,22)(H,20,21)/t16-/m0/s1.
What are the key properties of (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 329.35 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 6993425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).