methyl 2-[[(2R)-2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

C23H35N3O8 — CID 142008477

IUPACmethyl 2-[[(2R)-2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](CC(C)C)C(O)C(=O)NO
InChIInChI=1S/C23H35N3O8/c1-15(2)13-17(19(27)21(29)26-32)20(28)25-18(22(30)33-3)11-7-8-12-24-23(31)34-14-16-9-5-4-6-10-16/h4-6,9-10,15,17-19,27,32H,7-8,11-14H2,1-3H3,(H,24,31)(H,25,28)(H,26,29)/t17-,18?,19?/m1/s1
InChIKeyKQRHSNAAJGFEEE-LMDPOFIKSA-N
MW481.55 g/mol
LogP1.27
Rot. Bonds14

About methyl 2-[[(2R)-2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

methyl 2-[[(2R)-2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 142008477) has the molecular formula C23H35N3O8 and a molecular weight of 481.55 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID142008477
Molecular FormulaC23H35N3O8
Molecular Weight481.55 g/mol
Exact Mass481.24
IUPAC Namemethyl 2-[[(2R)-2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](CC(C)C)C(O)C(=O)NO
InChIInChI=1S/C23H35N3O8/c1-15(2)13-17(19(27)21(29)26-32)20(28)25-18(22(30)33-3)11-7-8-12-24-23(31)34-14-16-9-5-4-6-10-16/h4-6,9-10,15,17-19,27,32H,7-8,11-14H2,1-3H3,(H,24,31)(H,25,28)(H,26,29)/t17-,18?,19?/m1/s1
InChIKeyKQRHSNAAJGFEEE-LMDPOFIKSA-N
XLogP1.27
TPSA163.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[(2R)-2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 59050280
methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 10672089
benzyl N-[(5S)-6-(hydroxyamino)-5-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoylamino]-6-oxohexyl]carbamate
CID 50914161
methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 170067550
(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 10461620
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
methyl (2R)-3-benzylsulfanyl-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate
CID 59050284
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126709502
methyl (2S)-2-(tert-butylcarbamoylamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 53316723

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of methyl 2-[[(2R)-2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (CID 142008477) is methyl 2-[[(2R)-2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for methyl 2-[[(2R)-2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for methyl 2-[[(2R)-2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is COC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](CC(C)C)C(O)C(=O)NO.
What is the InChIKey of methyl 2-[[(2R)-2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is KQRHSNAAJGFEEE-LMDPOFIKSA-N. The full InChI is InChI=1S/C23H35N3O8/c1-15(2)13-17(19(27)21(29)26-32)20(28)25-18(22(30)33-3)11-7-8-12-24-23(31)34-14-16-9-5-4-6-10-16/h4-6,9-10,15,17-19,27,32H,7-8,11-14H2,1-3H3,(H,24,31)(H,25,28)(H,26,29)/t17-,18?,19?/m1/s1.
What are the key properties of methyl 2-[[(2R)-2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
methyl 2-[[(2R)-2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 481.55 g/mol, XLogP of 1.27, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 142008477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).