(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid

C22H26N4O6 — CID 11080721

IUPAC(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid
SMILESN[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C22H26N4O6/c23-18(19(27)28)12-7-13-24-20(25-21(29)31-14-16-8-3-1-4-9-16)26-22(30)32-15-17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15,23H2,(H,27,28)(H2,24,25,26,29,30)/t18-/m0/s1
InChIKeyYVEVTHZNIALJHD-SFHVURJKSA-N
MW442.47 g/mol
LogP2.39
Rot. Bonds9

About (2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid

(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid (PubChem CID 11080721) has the molecular formula C22H26N4O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is (2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid
PubChem CID11080721
Molecular FormulaC22H26N4O6
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid
SMILESN[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C22H26N4O6/c23-18(19(27)28)12-7-13-24-20(25-21(29)31-14-16-8-3-1-4-9-16)26-22(30)32-15-17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15,23H2,(H,27,28)(H2,24,25,26,29,30)/t18-/m0/s1
InChIKeyYVEVTHZNIALJHD-SFHVURJKSA-N
XLogP2.39
TPSA152.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[N'-[(4S)-4-amino-5-sulfamoylpentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 10577049
benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 70952409
3-[bis(phenylmethoxycarbonylamino)methylideneamino]propanoic acid
CID 15229480
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
(6S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoic acid
CID 70487944
benzyl N-(2,5-diaminopentanoyl)carbamate
CID 67793567
benzyl N-[N'-[(4R)-5-amino-4-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 70140048
2,7-diamino-7-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid
CID 11493537
ethyl (2S)-2-[[(E)-5-[[(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]pent-2-enoyl]amino]-3-phenylpropanoate
CID 102080725
(2-chlorophenyl)methyl N-[6-amino-5-[[2-[[2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 123879259
benzyl N-[(2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-(3,4-dimethylanilino)-1-oxopentan-2-yl]carbamate
CID 124587115

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid?
The IUPAC name of (2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid (CID 11080721) is (2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid is N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid?
The InChIKey is YVEVTHZNIALJHD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N4O6/c23-18(19(27)28)12-7-13-24-20(25-21(29)31-14-16-8-3-1-4-9-16)26-22(30)32-15-17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15,23H2,(H,27,28)(H2,24,25,26,29,30)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid?
(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid has a molecular weight of 442.47 g/mol, XLogP of 2.39, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid is sourced from PubChem (CID 11080721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).