2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid;benzyl N-[4-(2,5-dioxo-1,3-oxazolidin-4-yl)butyl]carbamate

C29H38N4O9 — CID 167674288

IUPAC2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid;benzyl N-[4-(2,5-dioxo-1,3-oxazolidin-4-yl)butyl]carbamate
SMILESNC(CCCCNC(=O)OCc1ccccc1)C(=O)O.O=C(NCCCCC1NC(=O)OC1=O)OCc1ccccc1
InChIInChI=1S/C15H18N2O5.C14H20N2O4/c18-13-12(17-15(20)22-13)8-4-5-9-16-14(19)21-10-11-6-2-1-3-7-11;15-12(13(17)18)8-4-5-9-16-14(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,16,19)(H,17,20);1-3,6-7,12H,4-5,8-10,15H2,(H,16,19)(H,17,18)
InChIKeyUOXJHNWRONWNOZ-UHFFFAOYSA-N
MW586.64 g/mol
LogP3.21
Rot. Bonds15

About 2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid;benzyl N-[4-(2,5-dioxo-1,3-oxazolidin-4-yl)butyl]carbamate

2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid;benzyl N-[4-(2,5-dioxo-1,3-oxazolidin-4-yl)butyl]carbamate (PubChem CID 167674288) has the molecular formula C29H38N4O9 and a molecular weight of 586.64 g/mol. Its IUPAC name is 2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid;benzyl N-[4-(2,5-dioxo-1,3-oxazolidin-4-yl)butyl]carbamate.

Molecular Properties

Compound Name2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid;benzyl N-[4-(2,5-dioxo-1,3-oxazolidin-4-yl)butyl]carbamate
PubChem CID167674288
Molecular FormulaC29H38N4O9
Molecular Weight586.64 g/mol
Exact Mass586.26
IUPAC Name2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid;benzyl N-[4-(2,5-dioxo-1,3-oxazolidin-4-yl)butyl]carbamate
SMILESNC(CCCCNC(=O)OCc1ccccc1)C(=O)O.O=C(NCCCCC1NC(=O)OC1=O)OCc1ccccc1
InChIInChI=1S/C15H18N2O5.C14H20N2O4/c18-13-12(17-15(20)22-13)8-4-5-9-16-14(19)21-10-11-6-2-1-3-7-11;15-12(13(17)18)8-4-5-9-16-14(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,16,19)(H,17,20);1-3,6-7,12H,4-5,8-10,15H2,(H,16,19)(H,17,18)
InChIKeyUOXJHNWRONWNOZ-UHFFFAOYSA-N
XLogP3.21
TPSA195.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
(2S)-2-amino-5-oxo-5-phenylmethoxypentanoic acid;benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate
CID 159699809
benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate
CID 122390563
benzyl N-[(2,5-dioxo-1,3-oxazolidin-4-yl)methyl]carbamate
CID 19091323
benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate
CID 4868209
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
(2S)-2-amino-6-[(2-methylphenyl)methoxycarbonylamino]hexanoic acid
CID 122607486
(2S)-2-amino-6-[(4-formylphenyl)methoxycarbonylamino]hexanoic acid
CID 126611502
benzyl N-[3-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]propyl]carbamate
CID 71454072

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid;benzyl N-[4-(2,5-dioxo-1,3-oxazolidin-4-yl)butyl]carbamate?
The IUPAC name of 2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid;benzyl N-[4-(2,5-dioxo-1,3-oxazolidin-4-yl)butyl]carbamate (CID 167674288) is 2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid;benzyl N-[4-(2,5-dioxo-1,3-oxazolidin-4-yl)butyl]carbamate.
What is the SMILES notation for 2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid;benzyl N-[4-(2,5-dioxo-1,3-oxazolidin-4-yl)butyl]carbamate?
The canonical SMILES for 2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid;benzyl N-[4-(2,5-dioxo-1,3-oxazolidin-4-yl)butyl]carbamate is NC(CCCCNC(=O)OCc1ccccc1)C(=O)O.O=C(NCCCCC1NC(=O)OC1=O)OCc1ccccc1.
What is the InChIKey of 2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid;benzyl N-[4-(2,5-dioxo-1,3-oxazolidin-4-yl)butyl]carbamate?
The InChIKey is UOXJHNWRONWNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5.C14H20N2O4/c18-13-12(17-15(20)22-13)8-4-5-9-16-14(19)21-10-11-6-2-1-3-7-11;15-12(13(17)18)8-4-5-9-16-14(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,16,19)(H,17,20);1-3,6-7,12H,4-5,8-10,15H2,(H,16,19)(H,17,18).
What are the key properties of 2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid;benzyl N-[4-(2,5-dioxo-1,3-oxazolidin-4-yl)butyl]carbamate?
2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid;benzyl N-[4-(2,5-dioxo-1,3-oxazolidin-4-yl)butyl]carbamate has a molecular weight of 586.64 g/mol, XLogP of 3.21, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid;benzyl N-[4-(2,5-dioxo-1,3-oxazolidin-4-yl)butyl]carbamate is sourced from PubChem (CID 167674288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).