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

C20H37N5O7 — CID 10671623

IUPAC2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)C(N)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H37N5O7/c1-19(2,3)31-17(29)24-16(25-18(30)32-20(4,5)6)23-12-10-8-7-9-11-22-14(26)13(21)15(27)28/h13H,7-12,21H2,1-6H3,(H,22,26)(H,27,28)(H2,23,24,25,29,30)
InChIKeyMZZNDCNFKCYLTF-UHFFFAOYSA-N
MW459.54 g/mol
LogP1.48
Rot. Bonds9

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

2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid (PubChem CID 10671623) has the molecular formula C20H37N5O7 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid
PubChem CID10671623
Molecular FormulaC20H37N5O7
Molecular Weight459.54 g/mol
Exact Mass459.27
IUPAC Name2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)C(N)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H37N5O7/c1-19(2,3)31-17(29)24-16(25-18(30)32-20(4,5)6)23-12-10-8-7-9-11-22-14(26)13(21)15(27)28/h13H,7-12,21H2,1-6H3,(H,22,26)(H,27,28)(H2,23,24,25,29,30)
InChIKeyMZZNDCNFKCYLTF-UHFFFAOYSA-N
XLogP1.48
TPSA181.44 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 51.48
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'}

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Related Compounds

3-[6-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-fluoro-3-oxopropanoic acid
CID 10718882
1-(1,1-Dimethylethyl) 14-ethyl 3-[[(1,1-dimethylethoxy)carbonyl]amino]-12-oxo-2,4,11-triazatetradec-2-enedioate
CID 10695782
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'-[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
Ethyl 2-acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoate
CID 10530238
2-Acetamido-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid
CID 10577358
2-[6-[Bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoic acid
CID 10600513

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid (CID 10671623) is 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid is CC(C)(C)OC(=O)NC(=NCCCCCCNC(=O)C(N)C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid?
The InChIKey is MZZNDCNFKCYLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O7/c1-19(2,3)31-17(29)24-16(25-18(30)32-20(4,5)6)23-12-10-8-7-9-11-22-14(26)13(21)15(27)28/h13H,7-12,21H2,1-6H3,(H,22,26)(H,27,28)(H2,23,24,25,29,30).
What are the key properties of 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid?
2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid has a molecular weight of 459.54 g/mol, XLogP of 1.48, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-3-oxopropanoic acid is sourced from PubChem (CID 10671623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).