hydroxy-oxo-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphanium

C13H18N2O5P+ — CID 57082591

IUPAChydroxy-oxo-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphanium
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC[P+](=O)O
InChIInChI=1S/C13H17N2O5P/c1-10(12(16)14-7-8-21(18)19)15-13(17)20-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H2-,14,15,16,17,18,19)/p+1/t10-/m0/s1
InChIKeyATKSDOLRMOYKBT-JTQLQIEISA-O
MW313.27 g/mol
LogP1.15
Rot. Bonds7

About hydroxy-oxo-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphanium

hydroxy-oxo-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphanium (PubChem CID 57082591) has the molecular formula C13H18N2O5P+ and a molecular weight of 313.27 g/mol. Its IUPAC name is hydroxy-oxo-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphanium.

Molecular Properties

Compound Namehydroxy-oxo-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphanium
PubChem CID57082591
Molecular FormulaC13H18N2O5P+
Molecular Weight313.27 g/mol
Exact Mass313.09
IUPAC Namehydroxy-oxo-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphanium
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC[P+](=O)O
InChIInChI=1S/C13H17N2O5P/c1-10(12(16)14-7-8-21(18)19)15-13(17)20-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H2-,14,15,16,17,18,19)/p+1/t10-/m0/s1
InChIKeyATKSDOLRMOYKBT-JTQLQIEISA-O
XLogP1.15
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470315
benzyl N-[(2R)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470316
benzyl N-[(2S)-1-(methoxymethylamino)-1-oxopropan-2-yl]carbamate
CID 14333276
benzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 118798323
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
3-[2-(phenylmethoxycarbonylamino)propanoylamino]propyl acetate
CID 67664109
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
hydroxy-oxo-[3-(phenylmethoxycarbonylamino)propyl]phosphanium
CID 19090886
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800

Frequently Asked Questions

What is the IUPAC name of hydroxy-oxo-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphanium?
The IUPAC name of hydroxy-oxo-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphanium (CID 57082591) is hydroxy-oxo-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphanium.
What is the SMILES notation for hydroxy-oxo-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphanium?
The canonical SMILES for hydroxy-oxo-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphanium is C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC[P+](=O)O.
What is the InChIKey of hydroxy-oxo-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphanium?
The InChIKey is ATKSDOLRMOYKBT-JTQLQIEISA-O. The full InChI is InChI=1S/C13H17N2O5P/c1-10(12(16)14-7-8-21(18)19)15-13(17)20-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H2-,14,15,16,17,18,19)/p+1/t10-/m0/s1.
What are the key properties of hydroxy-oxo-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphanium?
hydroxy-oxo-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphanium has a molecular weight of 313.27 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-oxo-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphanium is sourced from PubChem (CID 57082591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).