2,7-diamino-7-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid

C15H21N3O5 — CID 11493537

IUPAC2,7-diamino-7-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid
SMILESNC(=O)C(CCCC(N)C(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H21N3O5/c16-11(14(20)21)7-4-8-12(13(17)19)18-15(22)23-9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H2,17,19)(H,18,22)(H,20,21)
InChIKeyIABICGSOMUDOEP-UHFFFAOYSA-N
MW323.35 g/mol
LogP0.35
Rot. Bonds9

About 2,7-diamino-7-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid

2,7-diamino-7-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid (PubChem CID 11493537) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2,7-diamino-7-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid.

Molecular Properties

Compound Name2,7-diamino-7-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid
PubChem CID11493537
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name2,7-diamino-7-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid
SMILESNC(=O)C(CCCC(N)C(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H21N3O5/c16-11(14(20)21)7-4-8-12(13(17)19)18-15(22)23-9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H2,17,19)(H,18,22)(H,20,21)
InChIKeyIABICGSOMUDOEP-UHFFFAOYSA-N
XLogP0.35
TPSA144.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate
CID 12045550
7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride
CID 69169633
(2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 141109362
benzyl N-(1,3-diamino-1-oxopropan-2-yl)carbamate
CID 130155607
(6S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoic acid
CID 70487944
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
CID 59070595
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
benzyl N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 25082488

Frequently Asked Questions

What is the IUPAC name of 2,7-diamino-7-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid?
The IUPAC name of 2,7-diamino-7-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid (CID 11493537) is 2,7-diamino-7-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid.
What is the SMILES notation for 2,7-diamino-7-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid?
The canonical SMILES for 2,7-diamino-7-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid is NC(=O)C(CCCC(N)C(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of 2,7-diamino-7-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid?
The InChIKey is IABICGSOMUDOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c16-11(14(20)21)7-4-8-12(13(17)19)18-15(22)23-9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H2,17,19)(H,18,22)(H,20,21).
What are the key properties of 2,7-diamino-7-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid?
2,7-diamino-7-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid has a molecular weight of 323.35 g/mol, XLogP of 0.35, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diamino-7-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid is sourced from PubChem (CID 11493537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).