(2S)-2-[[(2S)-2-phenyl-2-(phenylmethoxycarbonylaminooxy)acetyl]amino]oxypropanoic acid

C19H20N2O7 — CID 44551860

IUPAC(2S)-2-[[(2S)-2-phenyl-2-(phenylmethoxycarbonylaminooxy)acetyl]amino]oxypropanoic acid
SMILESC[C@H](ONC(=O)[C@@H](ONC(=O)OCc1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C19H20N2O7/c1-13(18(23)24)27-20-17(22)16(15-10-6-3-7-11-15)28-21-19(25)26-12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3,(H,20,22)(H,21,25)(H,23,24)/t13-,16-/m0/s1
InChIKeyOZJZZONRMJWBGA-BBRMVZONSA-N
MW388.38 g/mol
LogP2.11
Rot. Bonds9

About (2S)-2-[[(2S)-2-phenyl-2-(phenylmethoxycarbonylaminooxy)acetyl]amino]oxypropanoic acid

(2S)-2-[[(2S)-2-phenyl-2-(phenylmethoxycarbonylaminooxy)acetyl]amino]oxypropanoic acid (PubChem CID 44551860) has the molecular formula C19H20N2O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-phenyl-2-(phenylmethoxycarbonylaminooxy)acetyl]amino]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-phenyl-2-(phenylmethoxycarbonylaminooxy)acetyl]amino]oxypropanoic acid
PubChem CID44551860
Molecular FormulaC19H20N2O7
Molecular Weight388.38 g/mol
Exact Mass388.13
IUPAC Name(2S)-2-[[(2S)-2-phenyl-2-(phenylmethoxycarbonylaminooxy)acetyl]amino]oxypropanoic acid
SMILESC[C@H](ONC(=O)[C@@H](ONC(=O)OCc1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C19H20N2O7/c1-13(18(23)24)27-20-17(22)16(15-10-6-3-7-11-15)28-21-19(25)26-12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3,(H,20,22)(H,21,25)(H,23,24)/t13-,16-/m0/s1
InChIKeyOZJZZONRMJWBGA-BBRMVZONSA-N
XLogP2.11
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-3-methyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]oxycarbamate
CID 44551862
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
methyl (2R)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoate
CID 11097976
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-[(2,2-diphenylacetyl)amino]carbamate
CID 4935805
benzyl N-(2-amino-2-phenylethyl)carbamate
CID 19016786
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-(2-aminopropanoyl)carbamate
CID 54205140
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
(2-benzhydryloxy-2-oxo-1-phenylethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 70494708
benzyl N-(methylamino)carbamate;hydrochloride
CID 24801390
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-phenyl-2-(phenylmethoxycarbonylaminooxy)acetyl]amino]oxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-phenyl-2-(phenylmethoxycarbonylaminooxy)acetyl]amino]oxypropanoic acid (CID 44551860) is (2S)-2-[[(2S)-2-phenyl-2-(phenylmethoxycarbonylaminooxy)acetyl]amino]oxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-phenyl-2-(phenylmethoxycarbonylaminooxy)acetyl]amino]oxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-phenyl-2-(phenylmethoxycarbonylaminooxy)acetyl]amino]oxypropanoic acid is C[C@H](ONC(=O)[C@@H](ONC(=O)OCc1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-phenyl-2-(phenylmethoxycarbonylaminooxy)acetyl]amino]oxypropanoic acid?
The InChIKey is OZJZZONRMJWBGA-BBRMVZONSA-N. The full InChI is InChI=1S/C19H20N2O7/c1-13(18(23)24)27-20-17(22)16(15-10-6-3-7-11-15)28-21-19(25)26-12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3,(H,20,22)(H,21,25)(H,23,24)/t13-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-phenyl-2-(phenylmethoxycarbonylaminooxy)acetyl]amino]oxypropanoic acid?
(2S)-2-[[(2S)-2-phenyl-2-(phenylmethoxycarbonylaminooxy)acetyl]amino]oxypropanoic acid has a molecular weight of 388.38 g/mol, XLogP of 2.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-phenyl-2-(phenylmethoxycarbonylaminooxy)acetyl]amino]oxypropanoic acid is sourced from PubChem (CID 44551860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).