2-[[(2S)-6-diazonio-5-oxo-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate

C16H18N4O6 — CID 11624715

IUPAC2-[[(2S)-6-diazonio-5-oxo-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate
SMILESN#[N+]CC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)[O-]
InChIInChI=1S/C16H18N4O6/c17-19-8-12(21)6-7-13(15(24)18-9-14(22)23)20-16(25)26-10-11-4-2-1-3-5-11/h1-5,13H,6-10H2,(H2-,18,20,22,23,24,25)/t13-/m0/s1
InChIKeyLTADXZMTEXGVDO-ZDUSSCGKSA-N
MW362.34 g/mol
LogP-0.65
Rot. Bonds10

About 2-[[(2S)-6-diazonio-5-oxo-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate

2-[[(2S)-6-diazonio-5-oxo-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate (PubChem CID 11624715) has the molecular formula C16H18N4O6 and a molecular weight of 362.34 g/mol. Its IUPAC name is 2-[[(2S)-6-diazonio-5-oxo-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate.

Molecular Properties

Compound Name2-[[(2S)-6-diazonio-5-oxo-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate
PubChem CID11624715
Molecular FormulaC16H18N4O6
Molecular Weight362.34 g/mol
Exact Mass362.12
IUPAC Name2-[[(2S)-6-diazonio-5-oxo-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate
SMILESN#[N+]CC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)[O-]
InChIInChI=1S/C16H18N4O6/c17-19-8-12(21)6-7-13(15(24)18-9-14(22)23)20-16(25)26-10-11-4-2-1-3-5-11/h1-5,13H,6-10H2,(H2-,18,20,22,23,24,25)/t13-/m0/s1
InChIKeyLTADXZMTEXGVDO-ZDUSSCGKSA-N
XLogP-0.65
TPSA152.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 67799851
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
2-[[2-[[2-[[2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 172874798
2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
CID 7005168
benzyl N-[(2S)-5-amino-1-[(2-azido-2-oxoethyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 175701089
(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 53360807
(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7010615
(2,5-dioxopyrrolidin-1-yl) 2-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate
CID 88961626
benzyl 4-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 155884642
tert-butyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate
CID 90850485
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
methyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 145210966

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-6-diazonio-5-oxo-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate?
The IUPAC name of 2-[[(2S)-6-diazonio-5-oxo-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate (CID 11624715) is 2-[[(2S)-6-diazonio-5-oxo-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate.
What is the SMILES notation for 2-[[(2S)-6-diazonio-5-oxo-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate?
The canonical SMILES for 2-[[(2S)-6-diazonio-5-oxo-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate is N#[N+]CC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)[O-].
What is the InChIKey of 2-[[(2S)-6-diazonio-5-oxo-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate?
The InChIKey is LTADXZMTEXGVDO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N4O6/c17-19-8-12(21)6-7-13(15(24)18-9-14(22)23)20-16(25)26-10-11-4-2-1-3-5-11/h1-5,13H,6-10H2,(H2-,18,20,22,23,24,25)/t13-/m0/s1.
What are the key properties of 2-[[(2S)-6-diazonio-5-oxo-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate?
2-[[(2S)-6-diazonio-5-oxo-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate has a molecular weight of 362.34 g/mol, XLogP of -0.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-6-diazonio-5-oxo-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate is sourced from PubChem (CID 11624715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).