(3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidin-3-yl]iminobutanoic acid

C31H46N4O8 — CID 70110599

IUPAC(3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidin-3-yl]iminobutanoic acid
SMILESCO/C(=N\C1CCCN(C(=O)CCC2CCN(C(=O)OCc3ccccc3)CC2)C1)[C@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H46N4O8/c1-31(2,3)43-29(39)33-25(19-27(37)38)28(41-4)32-24-11-8-16-35(20-24)26(36)13-12-22-14-17-34(18-15-22)30(40)42-21-23-9-6-5-7-10-23/h5-7,9-10,22,24-25H,8,11-21H2,1-4H3,(H,33,39)(H,37,38)/b32-28-/t24?,25-/m0/s1
InChIKeyOPKVHGSZUAAOLA-XLCDQYMZSA-N
MW602.73 g/mol
LogP4.22
Rot. Bonds10

About (3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidin-3-yl]iminobutanoic acid

(3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidin-3-yl]iminobutanoic acid (PubChem CID 70110599) has the molecular formula C31H46N4O8 and a molecular weight of 602.73 g/mol. Its IUPAC name is (3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidin-3-yl]iminobutanoic acid.

Molecular Properties

Compound Name(3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidin-3-yl]iminobutanoic acid
PubChem CID70110599
Molecular FormulaC31H46N4O8
Molecular Weight602.73 g/mol
Exact Mass602.33
IUPAC Name(3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidin-3-yl]iminobutanoic acid
SMILESCO/C(=N\C1CCCN(C(=O)CCC2CCN(C(=O)OCc3ccccc3)CC2)C1)[C@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H46N4O8/c1-31(2,3)43-29(39)33-25(19-27(37)38)28(41-4)32-24-11-8-16-35(20-24)26(36)13-12-22-14-17-34(18-15-22)30(40)42-21-23-9-6-5-7-10-23/h5-7,9-10,22,24-25H,8,11-21H2,1-4H3,(H,33,39)(H,37,38)/b32-28-/t24?,25-/m0/s1
InChIKeyOPKVHGSZUAAOLA-XLCDQYMZSA-N
XLogP4.22
TPSA147.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.73
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 45073913
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 25417523
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
(2S)-2-acetamido-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 86584072
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate
CID 86717224
2-(3-methoxypropanoylamino)-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 70110036
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropanoic acid
CID 175150609
tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
CID 170459926
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxycarbonylpiperazin-1-yl)propanoic acid
CID 171652265
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963
tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-1-oxo-5-phenylpentan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70112503
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidin-3-yl]iminobutanoic acid?
The IUPAC name of (3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidin-3-yl]iminobutanoic acid (CID 70110599) is (3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidin-3-yl]iminobutanoic acid.
What is the SMILES notation for (3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidin-3-yl]iminobutanoic acid?
The canonical SMILES for (3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidin-3-yl]iminobutanoic acid is CO/C(=N\C1CCCN(C(=O)CCC2CCN(C(=O)OCc3ccccc3)CC2)C1)[C@H](CC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidin-3-yl]iminobutanoic acid?
The InChIKey is OPKVHGSZUAAOLA-XLCDQYMZSA-N. The full InChI is InChI=1S/C31H46N4O8/c1-31(2,3)43-29(39)33-25(19-27(37)38)28(41-4)32-24-11-8-16-35(20-24)26(36)13-12-22-14-17-34(18-15-22)30(40)42-21-23-9-6-5-7-10-23/h5-7,9-10,22,24-25H,8,11-21H2,1-4H3,(H,33,39)(H,37,38)/b32-28-/t24?,25-/m0/s1.
What are the key properties of (3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidin-3-yl]iminobutanoic acid?
(3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidin-3-yl]iminobutanoic acid has a molecular weight of 602.73 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidin-3-yl]iminobutanoic acid is sourced from PubChem (CID 70110599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).