(2S,3S)-3-[[(2S)-1-[4-aminobutyl(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid

C20H30N4O6 — CID 10622134

IUPAC(2S,3S)-3-[[(2S)-1-[4-aminobutyl(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILESNCCCCN(CCCN)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIInChI=1S/C20H30N4O6/c21-8-1-2-10-24(11-3-9-22)19(27)15(12-13-4-6-14(25)7-5-13)23-18(26)16-17(30-16)20(28)29/h4-7,15-17,25H,1-3,8-12,21-22H2,(H,23,26)(H,28,29)/t15-,16-,17-/m0/s1
InChIKeyGRBXFTOUISIXRP-ULQDDVLXSA-N
MW422.48 g/mol
LogP-0.81
Rot. Bonds13

About (2S,3S)-3-[[(2S)-1-[4-aminobutyl(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid

(2S,3S)-3-[[(2S)-1-[4-aminobutyl(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid (PubChem CID 10622134) has the molecular formula C20H30N4O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is (2S,3S)-3-[[(2S)-1-[4-aminobutyl(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[(2S)-1-[4-aminobutyl(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
PubChem CID10622134
Molecular FormulaC20H30N4O6
Molecular Weight422.48 g/mol
Exact Mass422.22
IUPAC Name(2S,3S)-3-[[(2S)-1-[4-aminobutyl(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILESNCCCCN(CCCN)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIInChI=1S/C20H30N4O6/c21-8-1-2-10-24(11-3-9-22)19(27)15(12-13-4-6-14(25)7-5-13)23-18(26)16-17(30-16)20(28)29/h4-7,15-17,25H,1-3,8-12,21-22H2,(H,23,26)(H,28,29)/t15-,16-,17-/m0/s1
InChIKeyGRBXFTOUISIXRP-ULQDDVLXSA-N
XLogP-0.81
TPSA171.51 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 5-0.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-[[(2S)-1-[4-aminobutyl(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid with MolForge

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Related Compounds

3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 10454009
ethyl (2R,3R)-3-[[(2S)-1-oxo-1-[4-(phenylmethoxycarbonylamino)butyl-[3-(phenylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 101229591
ethyl (2S,3S)-3-[[(2S)-1-oxo-1-[4-(phenylmethoxycarbonylamino)butyl-[3-(phenylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 11434312
2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61156802
ethyl (2S,3S)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 172523390
(2S)-6-amino-2-[2-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]hydrazinyl]hexanoic acid
CID 175949178
2-[[(2R)-3-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid
CID 59763554
2-[[(2R,3R)-3-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid
CID 24985784
methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 23453623
2-[[(2R,3R)-3-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid
CID 24983656
(2R)-2-(3-aminopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104905925
2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-benzyloxirane-2,3-dicarboxamide
CID 90047898

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[(2S)-1-[4-aminobutyl(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[(2S)-1-[4-aminobutyl(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid (CID 10622134) is (2S,3S)-3-[[(2S)-1-[4-aminobutyl(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[(2S)-1-[4-aminobutyl(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[(2S)-1-[4-aminobutyl(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid is NCCCCN(CCCN)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1O[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-3-[[(2S)-1-[4-aminobutyl(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The InChIKey is GRBXFTOUISIXRP-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H30N4O6/c21-8-1-2-10-24(11-3-9-22)19(27)15(12-13-4-6-14(25)7-5-13)23-18(26)16-17(30-16)20(28)29/h4-7,15-17,25H,1-3,8-12,21-22H2,(H,23,26)(H,28,29)/t15-,16-,17-/m0/s1.
What are the key properties of (2S,3S)-3-[[(2S)-1-[4-aminobutyl(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
(2S,3S)-3-[[(2S)-1-[4-aminobutyl(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid has a molecular weight of 422.48 g/mol, XLogP of -0.81, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[(2S)-1-[4-aminobutyl(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 10622134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).