(2R,3R)-3-[[(2S)-1-(3-methoxypropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]aziridine-2-carboxylic acid

C21H25N3O5 — CID 139741237

IUPAC(2R,3R)-3-[[(2S)-1-(3-methoxypropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]aziridine-2-carboxylic acid
SMILESCOCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1N[C@H]1C(=O)O
InChIInChI=1S/C21H25N3O5/c1-29-10-4-9-22-19(25)16(23-20(26)17-18(24-17)21(27)28)12-13-7-8-14-5-2-3-6-15(14)11-13/h2-3,5-8,11,16-18,24H,4,9-10,12H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17+,18+/m0/s1
InChIKeyWBEGFTAQAQKMLC-RCCFBDPRSA-N
MW399.45 g/mol
LogP0.44
Rot. Bonds10

About (2R,3R)-3-[[(2S)-1-(3-methoxypropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]aziridine-2-carboxylic acid

(2R,3R)-3-[[(2S)-1-(3-methoxypropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]aziridine-2-carboxylic acid (PubChem CID 139741237) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is (2R,3R)-3-[[(2S)-1-(3-methoxypropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]aziridine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-3-[[(2S)-1-(3-methoxypropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]aziridine-2-carboxylic acid
PubChem CID139741237
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name(2R,3R)-3-[[(2S)-1-(3-methoxypropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]aziridine-2-carboxylic acid
SMILESCOCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1N[C@H]1C(=O)O
InChIInChI=1S/C21H25N3O5/c1-29-10-4-9-22-19(25)16(23-20(26)17-18(24-17)21(27)28)12-13-7-8-14-5-2-3-6-15(14)11-13/h2-3,5-8,11,16-18,24H,4,9-10,12H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17+,18+/m0/s1
InChIKeyWBEGFTAQAQKMLC-RCCFBDPRSA-N
XLogP0.44
TPSA126.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid
CID 22876897
sodium;(2S,3S)-3-[[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride
CID 173251612
(2S)-2-[[(2R)-2-benzamido-3-naphthalen-2-ylpropanoyl]amino]propanoic acid
CID 71136157
2-[[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 58752372
(2R)-N-[(2S)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide
CID 59081934
cyanomethyl N-[1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 87927155
(2S)-2-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]butanamide
CID 10169334
N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
CID 56598017
N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-benzylpiperidine-3-carboxamide
CID 58590778
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
2-amino-N-(3-methoxypropyl)-3-phenylpropanamide
CID 43153328
(2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid
CID 2001021

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[(2S)-1-(3-methoxypropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]aziridine-2-carboxylic acid?
The IUPAC name of (2R,3R)-3-[[(2S)-1-(3-methoxypropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]aziridine-2-carboxylic acid (CID 139741237) is (2R,3R)-3-[[(2S)-1-(3-methoxypropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]aziridine-2-carboxylic acid.
What is the SMILES notation for (2R,3R)-3-[[(2S)-1-(3-methoxypropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]aziridine-2-carboxylic acid?
The canonical SMILES for (2R,3R)-3-[[(2S)-1-(3-methoxypropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]aziridine-2-carboxylic acid is COCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1N[C@H]1C(=O)O.
What is the InChIKey of (2R,3R)-3-[[(2S)-1-(3-methoxypropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]aziridine-2-carboxylic acid?
The InChIKey is WBEGFTAQAQKMLC-RCCFBDPRSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-29-10-4-9-22-19(25)16(23-20(26)17-18(24-17)21(27)28)12-13-7-8-14-5-2-3-6-15(14)11-13/h2-3,5-8,11,16-18,24H,4,9-10,12H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17+,18+/m0/s1.
What are the key properties of (2R,3R)-3-[[(2S)-1-(3-methoxypropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]aziridine-2-carboxylic acid?
(2R,3R)-3-[[(2S)-1-(3-methoxypropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]aziridine-2-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 0.44, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[(2S)-1-(3-methoxypropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]aziridine-2-carboxylic acid is sourced from PubChem (CID 139741237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).