(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid

C17H31N3O7 — CID 58528233

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)NCCNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H31N3O7/c1-16(2,3)26-14(24)19-10-9-18-12(21)8-7-11(13(22)23)20-15(25)27-17(4,5)6/h11H,7-10H2,1-6H3,(H,18,21)(H,19,24)(H,20,25)(H,22,23)/t11-/m0/s1
InChIKeyCLWJXADJPPWVSE-NSHDSACASA-N
MW389.45 g/mol
LogP1.39
Rot. Bonds8

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid (PubChem CID 58528233) has the molecular formula C17H31N3O7 and a molecular weight of 389.45 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid
PubChem CID58528233
Molecular FormulaC17H31N3O7
Molecular Weight389.45 g/mol
Exact Mass389.22
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)NCCNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H31N3O7/c1-16(2,3)26-14(24)19-10-9-18-12(21)8-7-11(13(22)23)20-15(25)27-17(4,5)6/h11H,7-10H2,1-6H3,(H,18,21)(H,19,24)(H,20,25)(H,22,23)/t11-/m0/s1
InChIKeyCLWJXADJPPWVSE-NSHDSACASA-N
XLogP1.39
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 59366705
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pent-4-ynoylamino)hexanoic acid
CID 86663654
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
(2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 122173600
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
(2R)-5-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 165163536
tert-butyl 2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate
CID 59784079
(2S)-5-methyl-6-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 157241573

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid (CID 58528233) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid is CC(C)(C)OC(=O)NCCNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid?
The InChIKey is CLWJXADJPPWVSE-NSHDSACASA-N. The full InChI is InChI=1S/C17H31N3O7/c1-16(2,3)26-14(24)19-10-9-18-12(21)8-7-11(13(22)23)20-15(25)27-17(4,5)6/h11H,7-10H2,1-6H3,(H,18,21)(H,19,24)(H,20,25)(H,22,23)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid has a molecular weight of 389.45 g/mol, XLogP of 1.39, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 58528233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).