[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamic acid

C20H31N3O5 — CID 122699028

IUPAC[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamic acid
SMILESCCCCC[C@@H](C(=O)NCNC(=O)O)[C@@H](CC)N(C=O)OCc1ccccc1
InChIInChI=1S/C20H31N3O5/c1-3-5-7-12-17(19(25)21-14-22-20(26)27)18(4-2)23(15-24)28-13-16-10-8-6-9-11-16/h6,8-11,15,17-18,22H,3-5,7,12-14H2,1-2H3,(H,21,25)(H,26,27)/t17-,18-/m1/s1
InChIKeyYARXDUSAJMAFGX-QZTJIDSGSA-N
MW393.48 g/mol
LogP2.89
Rot. Bonds14

About [[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamic acid

[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamic acid (PubChem CID 122699028) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is [[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamic acid.

Molecular Properties

Compound Name[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamic acid
PubChem CID122699028
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Name[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamic acid
SMILESCCCCC[C@@H](C(=O)NCNC(=O)O)[C@@H](CC)N(C=O)OCc1ccccc1
InChIInChI=1S/C20H31N3O5/c1-3-5-7-12-17(19(25)21-14-22-20(26)27)18(4-2)23(15-24)28-13-16-10-8-6-9-11-16/h6,8-11,15,17-18,22H,3-5,7,12-14H2,1-2H3,(H,21,25)(H,26,27)/t17-,18-/m1/s1
InChIKeyYARXDUSAJMAFGX-QZTJIDSGSA-N
XLogP2.89
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[(2R)-2-[(1R)-1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoyl]amino]methylcarbamic acid
CID 137361361
[2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamic acid
CID 137361363
2-[4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid
CID 122698937
4-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]cyclopenta-1,3-dien-1-yl]benzoic acid
CID 144883826
methyl 3-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-hydroxybenzoate
CID 118225732
2-[2-fluoro-5-[4-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]-5-methylcyclopenta-1,3-dien-1-yl]phenyl]acetic acid
CID 144883960
5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
CID 122699085
5-(3-acetyl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 144883801
ethyl 5-ethoxy-3-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate
CID 118225847
acetaldehyde;N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]-5-(3-methylphenyl)furan-2-carboxamide;methyl 2-ethylbutanoate;methyl formate
CID 144883814
3-[formyl(phenylmethoxy)amino]-2-(2-phenylethyl)pentanoic acid
CID 123848169
5-[3-(dimethoxyphosphorylmethyl)-5-ethoxyphenyl]-N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
CID 146176555

Frequently Asked Questions

What is the IUPAC name of [[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamic acid?
The IUPAC name of [[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamic acid (CID 122699028) is [[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamic acid.
What is the SMILES notation for [[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamic acid?
The canonical SMILES for [[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamic acid is CCCCC[C@@H](C(=O)NCNC(=O)O)[C@@H](CC)N(C=O)OCc1ccccc1.
What is the InChIKey of [[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamic acid?
The InChIKey is YARXDUSAJMAFGX-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-3-5-7-12-17(19(25)21-14-22-20(26)27)18(4-2)23(15-24)28-13-16-10-8-6-9-11-16/h6,8-11,15,17-18,22H,3-5,7,12-14H2,1-2H3,(H,21,25)(H,26,27)/t17-,18-/m1/s1.
What are the key properties of [[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamic acid?
[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamic acid has a molecular weight of 393.48 g/mol, XLogP of 2.89, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamic acid is sourced from PubChem (CID 122699028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).