2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid

C22H39N5O8 — CID 10577358

IUPAC2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid
SMILESCC(=O)NC(C(=O)O)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H39N5O8/c1-14(28)25-15(17(30)31)16(29)23-12-10-8-9-11-13-24-18(26-19(32)34-21(2,3)4)27-20(33)35-22(5,6)7/h15H,8-13H2,1-7H3,(H,23,29)(H,25,28)(H,30,31)(H2,24,26,27,32,33)
InChIKeyJZNLUNKXRADENL-UHFFFAOYSA-N
MW501.58 g/mol
LogP1.66
Rot. Bonds10

About 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid

2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid (PubChem CID 10577358) has the molecular formula C22H39N5O8 and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid
PubChem CID10577358
Molecular FormulaC22H39N5O8
Molecular Weight501.58 g/mol
Exact Mass501.28
IUPAC Name2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid
SMILESCC(=O)NC(C(=O)O)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H39N5O8/c1-14(28)25-15(17(30)31)16(29)23-12-10-8-9-11-13-24-18(26-19(32)34-21(2,3)4)27-20(33)35-22(5,6)7/h15H,8-13H2,1-7H3,(H,23,29)(H,25,28)(H,30,31)(H2,24,26,27,32,33)
InChIKeyJZNLUNKXRADENL-UHFFFAOYSA-N
XLogP1.66
TPSA184.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 51.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic 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

(2S)-2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 146161704
3-[6-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoic acid
CID 10718882
3-[6-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid
CID 10789451
[N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 19043082
3-[6-[[(Carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-3-oxopropanoic acid
CID 19043090
[N'-[6-[[2-[4-[3-(carboxyamino)butylamino]butylamino]-2-oxoacetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 19043110
3-[8-[[(Carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoic acid
CID 19043150
[N'-[7-[[(2S)-1-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 21308366
[N'-[6-[[3-[4-[[(3R)-3-(carboxyamino)butyl]amino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 22873319
3-[8-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-3-oxopropanoic acid
CID 88386074
(12R,19R)-6,12,19-tris[(tert-butoxycarbonyl)amino]-2,2-dimethyl-4,13-dioxo-3-oxa-5,7,14-triazaicos-5-en-20-oic acid
CID 117901212
(12S,19S,26S)-6,12,19,26-tetrakis((tert-butoxycarbonyl)amino)-2,2-dimethyl-4,13,20-trioxo-3-oxa-5,7,14,21-tetraazaheptacos-5-en-27-oic acid
CID 117901296

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid?
The IUPAC name of 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid (CID 10577358) is 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid.
What is the SMILES notation for 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid?
The canonical SMILES for 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid is CC(=O)NC(C(=O)O)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid?
The InChIKey is JZNLUNKXRADENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O8/c1-14(28)25-15(17(30)31)16(29)23-12-10-8-9-11-13-24-18(26-19(32)34-21(2,3)4)27-20(33)35-22(5,6)7/h15H,8-13H2,1-7H3,(H,23,29)(H,25,28)(H,30,31)(H2,24,26,27,32,33).
What are the key properties of 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid?
2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid has a molecular weight of 501.58 g/mol, XLogP of 1.66, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid is sourced from PubChem (CID 10577358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).