(2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid

C17H24N4O4 — CID 22876897

IUPAC(2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid
SMILESNCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1N[C@@H]1C(=O)O
InChIInChI=1S/C17H24N4O4/c18-8-4-5-9-19-15(22)12(10-11-6-2-1-3-7-11)20-16(23)13-14(21-13)17(24)25/h1-3,6-7,12-14,21H,4-5,8-10,18H2,(H,19,22)(H,20,23)(H,24,25)/t12-,13-,14-/m0/s1
InChIKeyFJQCIKQMZOVFHY-IHRRRGAJSA-N
MW348.40 g/mol
LogP-1.01
Rot. Bonds10

About (2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid

(2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid (PubChem CID 22876897) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid
PubChem CID22876897
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name(2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid
SMILESNCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1N[C@@H]1C(=O)O
InChIInChI=1S/C17H24N4O4/c18-8-4-5-9-19-15(22)12(10-11-6-2-1-3-7-11)20-16(23)13-14(21-13)17(24)25/h1-3,6-7,12-14,21H,4-5,8-10,18H2,(H,19,22)(H,20,23)(H,24,25)/t12-,13-,14-/m0/s1
InChIKeyFJQCIKQMZOVFHY-IHRRRGAJSA-N
XLogP-1.01
TPSA143.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
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

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-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 10454009
(2R,3R)-3-[[(2S)-1-(3-methoxypropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]aziridine-2-carboxylic acid
CID 139741237
(2S)-2-amino-N-(8-aminooctyl)-3-phenylpropanamide
CID 134824441
5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid
CID 143048112
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide
CID 69109708
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid (CID 22876897) is (2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid is NCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1N[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid?
The InChIKey is FJQCIKQMZOVFHY-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H24N4O4/c18-8-4-5-9-19-15(22)12(10-11-6-2-1-3-7-11)20-16(23)13-14(21-13)17(24)25/h1-3,6-7,12-14,21H,4-5,8-10,18H2,(H,19,22)(H,20,23)(H,24,25)/t12-,13-,14-/m0/s1.
What are the key properties of (2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid?
(2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of -1.01, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid is sourced from PubChem (CID 22876897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).