(4S)-2-tert-butyl-4-[3-hydroxypropyl-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyridine-3-carbonyl]amino]amino]pentanedioic acid

C23H37N5O8 — CID 22878469

IUPAC(4S)-2-tert-butyl-4-[3-hydroxypropyl-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyridine-3-carbonyl]amino]amino]pentanedioic acid
SMILESCC(C)(C)OC(=O)NNc1ccc(C(=O)NN(CCCO)[C@@H](CC(C(=O)O)C(C)(C)C)C(=O)O)cn1
InChIInChI=1S/C23H37N5O8/c1-22(2,3)15(19(31)32)12-16(20(33)34)28(10-7-11-29)27-18(30)14-8-9-17(24-13-14)25-26-21(35)36-23(4,5)6/h8-9,13,15-16,29H,7,10-12H2,1-6H3,(H,24,25)(H,26,35)(H,27,30)(H,31,32)(H,33,34)/t15?,16-/m0/s1
InChIKeyGYGGCJZOSAXUCN-LYKKTTPLSA-N
MW511.58 g/mol
LogP1.85
Rot. Bonds12

About (4S)-2-tert-butyl-4-[3-hydroxypropyl-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyridine-3-carbonyl]amino]amino]pentanedioic acid

(4S)-2-tert-butyl-4-[3-hydroxypropyl-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyridine-3-carbonyl]amino]amino]pentanedioic acid (PubChem CID 22878469) has the molecular formula C23H37N5O8 and a molecular weight of 511.58 g/mol. Its IUPAC name is (4S)-2-tert-butyl-4-[3-hydroxypropyl-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyridine-3-carbonyl]amino]amino]pentanedioic acid.

Molecular Properties

Compound Name(4S)-2-tert-butyl-4-[3-hydroxypropyl-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyridine-3-carbonyl]amino]amino]pentanedioic acid
PubChem CID22878469
Molecular FormulaC23H37N5O8
Molecular Weight511.58 g/mol
Exact Mass511.26
IUPAC Name(4S)-2-tert-butyl-4-[3-hydroxypropyl-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyridine-3-carbonyl]amino]amino]pentanedioic acid
SMILESCC(C)(C)OC(=O)NNc1ccc(C(=O)NN(CCCO)[C@@H](CC(C(=O)O)C(C)(C)C)C(=O)O)cn1
InChIInChI=1S/C23H37N5O8/c1-22(2,3)15(19(31)32)12-16(20(33)34)28(10-7-11-29)27-18(30)14-8-9-17(24-13-14)25-26-21(35)36-23(4,5)6/h8-9,13,15-16,29H,7,10-12H2,1-6H3,(H,24,25)(H,26,35)(H,27,30)(H,31,32)(H,33,34)/t15?,16-/m0/s1
InChIKeyGYGGCJZOSAXUCN-LYKKTTPLSA-N
XLogP1.85
TPSA190.42 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 51.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S)-2-tert-butyl-4-[3-hydroxypropyl-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyridine-3-carbonyl]amino]amino]pentanedioic acid 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

tert-butyl N-[[5-[2-(diethylamino)ethylcarbamoyl]-2-pyridinyl]amino]carbamate
CID 10991747
tert-butyl N-[(5-bromo-2-pyridinyl)amino]carbamate
CID 90190519
tert-butyl N-[(5-fluoro-2-pyridinyl)amino]carbamate
CID 124909096
tert-butyl N-[(6-chloropyridine-3-carbonyl)amino]carbamate
CID 16654125
tert-butyl N-[[5-[[3,4-bis(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)-5-methylphenyl]methylcarbamoyl]-2-pyridinyl]amino]carbamate
CID 165085099
6-[2-(dimethylamino)ethylamino]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
CID 109153720
N-[3-(dimethylamino)propyl]-6-(2-phenylethylamino)pyridine-3-carboxamide
CID 109154394
tert-butyl N-butyl-N-[4-[3-[3-[(6-hydrazinylpyridine-3-carbonyl)amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate
CID 123610579
tert-butyl N-[[6-[4-[bis(2-hydroxyethyl)amino]-3,5-dimethylpyrazol-1-yl]pyridazin-3-yl]amino]carbamate
CID 23340376
4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]carbamoyl]phenyl]benzoic acid
CID 168796424
tert-butyl N-[5-(1,3-benzodioxol-5-ylcarbamoyl)-2-pyridinyl]carbamate
CID 166597114
N-[3-(N-methylanilino)propyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
CID 44764046

Frequently Asked Questions

What is the IUPAC name of (4S)-2-tert-butyl-4-[3-hydroxypropyl-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyridine-3-carbonyl]amino]amino]pentanedioic acid?
The IUPAC name of (4S)-2-tert-butyl-4-[3-hydroxypropyl-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyridine-3-carbonyl]amino]amino]pentanedioic acid (CID 22878469) is (4S)-2-tert-butyl-4-[3-hydroxypropyl-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyridine-3-carbonyl]amino]amino]pentanedioic acid.
What is the SMILES notation for (4S)-2-tert-butyl-4-[3-hydroxypropyl-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyridine-3-carbonyl]amino]amino]pentanedioic acid?
The canonical SMILES for (4S)-2-tert-butyl-4-[3-hydroxypropyl-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyridine-3-carbonyl]amino]amino]pentanedioic acid is CC(C)(C)OC(=O)NNc1ccc(C(=O)NN(CCCO)[C@@H](CC(C(=O)O)C(C)(C)C)C(=O)O)cn1.
What is the InChIKey of (4S)-2-tert-butyl-4-[3-hydroxypropyl-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyridine-3-carbonyl]amino]amino]pentanedioic acid?
The InChIKey is GYGGCJZOSAXUCN-LYKKTTPLSA-N. The full InChI is InChI=1S/C23H37N5O8/c1-22(2,3)15(19(31)32)12-16(20(33)34)28(10-7-11-29)27-18(30)14-8-9-17(24-13-14)25-26-21(35)36-23(4,5)6/h8-9,13,15-16,29H,7,10-12H2,1-6H3,(H,24,25)(H,26,35)(H,27,30)(H,31,32)(H,33,34)/t15?,16-/m0/s1.
What are the key properties of (4S)-2-tert-butyl-4-[3-hydroxypropyl-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyridine-3-carbonyl]amino]amino]pentanedioic acid?
(4S)-2-tert-butyl-4-[3-hydroxypropyl-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyridine-3-carbonyl]amino]amino]pentanedioic acid has a molecular weight of 511.58 g/mol, XLogP of 1.85, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-tert-butyl-4-[3-hydroxypropyl-[[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyridine-3-carbonyl]amino]amino]pentanedioic acid is sourced from PubChem (CID 22878469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).