sodium (2S,3S)-3-[[(2S)-1-(naphthalen-1-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylate

C23H20N3NaO4 — CID 23662059

IUPACsodium (2S,3S)-3-[[(2S)-1-(naphthalen-1-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylate
SMILESO=C(Nc1cccc2ccccc12)[C@H](Cc1ccccc1)NC(=O)[C@H]1N[C@@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C23H21N3O4.Na/c27-21(24-17-12-6-10-15-9-4-5-11-16(15)17)18(13-14-7-2-1-3-8-14)25-22(28)19-20(26-19)23(29)30;/h1-12,18-20,26H,13H2,(H,24,27)(H,25,28)(H,29,30);/q;+1/p-1/t18-,19-,20-;/m0./s1
InChIKeyKPTLDNLJWHNTLB-HBSNOMOYSA-M
MW425.42 g/mol
LogP-2.40
Rot. Bonds7

About sodium (2S,3S)-3-[[(2S)-1-(naphthalen-1-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylate

sodium (2S,3S)-3-[[(2S)-1-(naphthalen-1-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylate (PubChem CID 23662059) has the molecular formula C23H20N3NaO4 and a molecular weight of 425.42 g/mol. Its IUPAC name is sodium (2S,3S)-3-[[(2S)-1-(naphthalen-1-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,3S)-3-[[(2S)-1-(naphthalen-1-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylate
PubChem CID23662059
Molecular FormulaC23H20N3NaO4
Molecular Weight425.42 g/mol
Exact Mass425.14
IUPAC Namesodium (2S,3S)-3-[[(2S)-1-(naphthalen-1-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylate
SMILESO=C(Nc1cccc2ccccc12)[C@H](Cc1ccccc1)NC(=O)[C@H]1N[C@@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C23H21N3O4.Na/c27-21(24-17-12-6-10-15-9-4-5-11-16(15)17)18(13-14-7-2-1-3-8-14)25-22(28)19-20(26-19)23(29)30;/h1-12,18-20,26H,13H2,(H,24,27)(H,25,28)(H,29,30);/q;+1/p-1/t18-,19-,20-;/m0./s1
InChIKeyKPTLDNLJWHNTLB-HBSNOMOYSA-M
XLogP-2.40
TPSA120.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 5-2.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze sodium (2S,3S)-3-[[(2S)-1-(naphthalen-1-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-cyclopropyl-2-(naphthalen-1-ylcarbamoylamino)-3-phenylpropanamide
CID 52506751
(2R)-2-[[(2R)-2-(naphthalen-1-ylcarbamoylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 40571772
N-naphthalen-1-yl-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide
CID 4509850
(2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid
CID 22876897
prop-2-enyl (2S)-2-(naphthalen-1-ylcarbamoylamino)-3-phenylpropanoate
CID 40634959
2-[(4-ethoxyphenyl)sulfonylamino]-N-naphthalen-1-yl-3-phenylpropanamide
CID 43891455
sodium;(2S,3S)-3-[[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride
CID 173251612
ethyl 2-benzyl-3-(naphthalen-1-ylamino)-3-oxopropanoate
CID 2836856
N-[1-(2-benzylanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 3872811
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-naphthalen-1-yl-3-phenylpropanamide
CID 1342808
1-[2-(dimethylamino)-3-phenylpropyl]-3-naphthalen-1-ylurea
CID 18153434
3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 64896628

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3S)-3-[[(2S)-1-(naphthalen-1-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylate?
The IUPAC name of sodium (2S,3S)-3-[[(2S)-1-(naphthalen-1-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylate (CID 23662059) is sodium (2S,3S)-3-[[(2S)-1-(naphthalen-1-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylate.
What is the SMILES notation for sodium (2S,3S)-3-[[(2S)-1-(naphthalen-1-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylate?
The canonical SMILES for sodium (2S,3S)-3-[[(2S)-1-(naphthalen-1-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylate is O=C(Nc1cccc2ccccc12)[C@H](Cc1ccccc1)NC(=O)[C@H]1N[C@@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S,3S)-3-[[(2S)-1-(naphthalen-1-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylate?
The InChIKey is KPTLDNLJWHNTLB-HBSNOMOYSA-M. The full InChI is InChI=1S/C23H21N3O4.Na/c27-21(24-17-12-6-10-15-9-4-5-11-16(15)17)18(13-14-7-2-1-3-8-14)25-22(28)19-20(26-19)23(29)30;/h1-12,18-20,26H,13H2,(H,24,27)(H,25,28)(H,29,30);/q;+1/p-1/t18-,19-,20-;/m0./s1.
What are the key properties of sodium (2S,3S)-3-[[(2S)-1-(naphthalen-1-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylate?
sodium (2S,3S)-3-[[(2S)-1-(naphthalen-1-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylate has a molecular weight of 425.42 g/mol, XLogP of -2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3S)-3-[[(2S)-1-(naphthalen-1-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylate is sourced from PubChem (CID 23662059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).