2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C18H25N5O5 — CID 174867206

IUPAC2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NCCCCC(NC(=O)c1cccc(N=[N+]=[N-])c1)C(=O)O
InChIInChI=1S/C18H25N5O5/c1-18(2,3)28-17(27)20-10-5-4-9-14(16(25)26)21-15(24)12-7-6-8-13(11-12)22-23-19/h6-8,11,14H,4-5,9-10H2,1-3H3,(H,20,27)(H,21,24)(H,25,26)
InChIKeyRYSPUUNLOWBSPN-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.51
Rot. Bonds9

About 2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 174867206) has the molecular formula C18H25N5O5 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID174867206
Molecular FormulaC18H25N5O5
Molecular Weight391.43 g/mol
Exact Mass391.19
IUPAC Name2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NCCCCC(NC(=O)c1cccc(N=[N+]=[N-])c1)C(=O)O
InChIInChI=1S/C18H25N5O5/c1-18(2,3)28-17(27)20-10-5-4-9-14(16(25)26)21-15(24)12-7-6-8-13(11-12)22-23-19/h6-8,11,14H,4-5,9-10H2,1-3H3,(H,20,27)(H,21,24)(H,25,26)
InChIKeyRYSPUUNLOWBSPN-UHFFFAOYSA-N
XLogP3.51
TPSA153.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-diazo-6-oxoheptyl]carbamate
CID 131746940
tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-chloro-6-oxoheptyl]carbamate;chloro(iodo)methane;methyl (2S)-2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 159225206
(2S)-2-[(2-azidoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 101413014
tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;methane;prop-2-yn-1-amine
CID 161278293
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid
CID 10981399
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
(2R)-2-[(2,2-diphenylacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 57003628
methyl (2S)-2-[(3-benzhydrylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 59774953
(2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid
CID 118615065
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2S)-6-(2-diazohydrazinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 131726550
tert-butyl N-[6-[(4-azidophenyl)methoxycarbonylamino]hexan-2-yl]carbamate
CID 151486331

Frequently Asked Questions

What is the IUPAC name of 2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of 2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 174867206) is 2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for 2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for 2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)NCCCCC(NC(=O)c1cccc(N=[N+]=[N-])c1)C(=O)O.
What is the InChIKey of 2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is RYSPUUNLOWBSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O5/c1-18(2,3)28-17(27)20-10-5-4-9-14(16(25)26)21-15(24)12-7-6-8-13(11-12)22-23-19/h6-8,11,14H,4-5,9-10H2,1-3H3,(H,20,27)(H,21,24)(H,25,26).
What are the key properties of 2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 391.43 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 174867206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).