[(2S,3S,5S)-1-amino-2-hydroxy-5-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-6-methylheptan-3-yl]carbamic acid

C21H35N3O6 — CID 68623619

IUPAC[(2S,3S,5S)-1-amino-2-hydroxy-5-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-6-methylheptan-3-yl]carbamic acid
SMILESCOCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](NC(=O)O)[C@@H](O)CN)C(C)C
InChIInChI=1S/C21H35N3O6/c1-14(2)15(11-17(18(25)12-22)24-21(27)28)13-23-20(26)16-7-4-5-8-19(16)30-10-6-9-29-3/h4-5,7-8,14-15,17-18,24-25H,6,9-13,22H2,1-3H3,(H,23,26)(H,27,28)/t15-,17+,18+/m1/s1
InChIKeyFAOQXMXSYUOGII-NJAFHUGGSA-N
MW425.53 g/mol
LogP1.45
Rot. Bonds14

About [(2S,3S,5S)-1-amino-2-hydroxy-5-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-6-methylheptan-3-yl]carbamic acid

[(2S,3S,5S)-1-amino-2-hydroxy-5-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-6-methylheptan-3-yl]carbamic acid (PubChem CID 68623619) has the molecular formula C21H35N3O6 and a molecular weight of 425.53 g/mol. Its IUPAC name is [(2S,3S,5S)-1-amino-2-hydroxy-5-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-6-methylheptan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S,5S)-1-amino-2-hydroxy-5-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-6-methylheptan-3-yl]carbamic acid
PubChem CID68623619
Molecular FormulaC21H35N3O6
Molecular Weight425.53 g/mol
Exact Mass425.25
IUPAC Name[(2S,3S,5S)-1-amino-2-hydroxy-5-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-6-methylheptan-3-yl]carbamic acid
SMILESCOCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](NC(=O)O)[C@@H](O)CN)C(C)C
InChIInChI=1S/C21H35N3O6/c1-14(2)15(11-17(18(25)12-22)24-21(27)28)13-23-20(26)16-7-4-5-8-19(16)30-10-6-9-29-3/h4-5,7-8,14-15,17-18,24-25H,6,9-13,22H2,1-3H3,(H,23,26)(H,27,28)/t15-,17+,18+/m1/s1
InChIKeyFAOQXMXSYUOGII-NJAFHUGGSA-N
XLogP1.45
TPSA143.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,4S,5S)-4-amino-6-benzamido-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68622656
N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxy-6-piperidin-1-yl-2-propan-2-ylhexyl]-2-(3-methoxypropoxy)benzamide
CID 67593118
N-[4-amino-5-hydroxy-2-propan-2-yl-6-(propan-2-ylsulfonylamino)hexyl]-2-(3-methoxypropoxy)benzamide
CID 68623318
N-[4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(3-methoxypropoxy)benzamide
CID 19039480
N-[(2S,4S,5S)-4-amino-6-(butan-2-ylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68622900
N-[4-amino-6-(dimethylcarbamoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68623706
N-[(2S,4S,5S)-4-amino-6-(dimethylcarbamoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
CID 68623087
N-[(2S,4S,5S)-4-amino-6-[[(2S)-hexan-2-yl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride
CID 68622634
N-[(2S,4S,5S,7S)-4-amino-7-[[(3R)-1-amino-4-methyl-1-oxopentan-3-yl]carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide
CID 22874067
N-[4-amino-6-(2,2-dimethylhexanoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68623767
N-[(2S,4S,5S)-4-amino-6-[(2,2-difluoro-2-phenylacetyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
CID 68623780
tert-butyl N-[(6R)-6-hydroxy-3-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-2,9-dimethyl-8-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]decan-5-yl]carbamate
CID 70001740

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-1-amino-2-hydroxy-5-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-6-methylheptan-3-yl]carbamic acid?
The IUPAC name of [(2S,3S,5S)-1-amino-2-hydroxy-5-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-6-methylheptan-3-yl]carbamic acid (CID 68623619) is [(2S,3S,5S)-1-amino-2-hydroxy-5-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-6-methylheptan-3-yl]carbamic acid.
What is the SMILES notation for [(2S,3S,5S)-1-amino-2-hydroxy-5-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-6-methylheptan-3-yl]carbamic acid?
The canonical SMILES for [(2S,3S,5S)-1-amino-2-hydroxy-5-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-6-methylheptan-3-yl]carbamic acid is COCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](NC(=O)O)[C@@H](O)CN)C(C)C.
What is the InChIKey of [(2S,3S,5S)-1-amino-2-hydroxy-5-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-6-methylheptan-3-yl]carbamic acid?
The InChIKey is FAOQXMXSYUOGII-NJAFHUGGSA-N. The full InChI is InChI=1S/C21H35N3O6/c1-14(2)15(11-17(18(25)12-22)24-21(27)28)13-23-20(26)16-7-4-5-8-19(16)30-10-6-9-29-3/h4-5,7-8,14-15,17-18,24-25H,6,9-13,22H2,1-3H3,(H,23,26)(H,27,28)/t15-,17+,18+/m1/s1.
What are the key properties of [(2S,3S,5S)-1-amino-2-hydroxy-5-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-6-methylheptan-3-yl]carbamic acid?
[(2S,3S,5S)-1-amino-2-hydroxy-5-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-6-methylheptan-3-yl]carbamic acid has a molecular weight of 425.53 g/mol, XLogP of 1.45, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-1-amino-2-hydroxy-5-[[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-6-methylheptan-3-yl]carbamic acid is sourced from PubChem (CID 68623619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).