(4R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid

C17H31N3O7 — CID 154124356

IUPAC(4R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)NCCN[C@H](CC(C(=O)O)C(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C17H31N3O7/c1-16(2,3)26-14(24)10(13(22)23)9-11(12(18)21)19-7-8-20-15(25)27-17(4,5)6/h10-11,19H,7-9H2,1-6H3,(H2,18,21)(H,20,25)(H,22,23)/t10?,11-/m1/s1
InChIKeyJONPEEZUOBFGTC-RRKGBCIJSA-N
MW389.45 g/mol
LogP0.39
Rot. Bonds9

About (4R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid

(4R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid (PubChem CID 154124356) has the molecular formula C17H31N3O7 and a molecular weight of 389.45 g/mol. Its IUPAC name is (4R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid
PubChem CID154124356
Molecular FormulaC17H31N3O7
Molecular Weight389.45 g/mol
Exact Mass389.22
IUPAC Name(4R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)NCCN[C@H](CC(C(=O)O)C(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C17H31N3O7/c1-16(2,3)26-14(24)10(13(22)23)9-11(12(18)21)19-7-8-20-15(25)27-17(4,5)6/h10-11,19H,7-9H2,1-6H3,(H2,18,21)(H,20,25)(H,22,23)/t10?,11-/m1/s1
InChIKeyJONPEEZUOBFGTC-RRKGBCIJSA-N
XLogP0.39
TPSA157.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate
CID 22737584
tert-butyl N-[2-(propan-2-ylamino)ethyl]carbamate
CID 16743802
tert-butyl N-[3-amino-2-(2-methylpropylamino)-3-oxopropyl]carbamate
CID 102730720
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate
CID 162342994
tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate
CID 131048509
tert-butyl N-[2-[[(2R)-1-hydroxypropan-2-yl]amino]ethyl]carbamate
CID 114985484
(3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 7018765
tert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate
CID 102730645
1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 11440260
tert-butyl N-[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 11161731
tert-butyl N-[4-amino-3-(cyclopropylamino)-4-oxobutyl]carbamate
CID 102730728
tert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate
CID 87998149

Frequently Asked Questions

What is the IUPAC name of (4R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid?
The IUPAC name of (4R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid (CID 154124356) is (4R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid?
The canonical SMILES for (4R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid is CC(C)(C)OC(=O)NCCN[C@H](CC(C(=O)O)C(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of (4R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid?
The InChIKey is JONPEEZUOBFGTC-RRKGBCIJSA-N. The full InChI is InChI=1S/C17H31N3O7/c1-16(2,3)26-14(24)10(13(22)23)9-11(12(18)21)19-7-8-20-15(25)27-17(4,5)6/h10-11,19H,7-9H2,1-6H3,(H2,18,21)(H,20,25)(H,22,23)/t10?,11-/m1/s1.
What are the key properties of (4R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid?
(4R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid has a molecular weight of 389.45 g/mol, XLogP of 0.39, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 154124356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).