(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]hexanoic acid

C15H24N4O6 — CID 122413905

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)c1c[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C15H24N4O6/c1-15(2,3)25-14(24)19-9(12(21)22)6-4-5-7-16-11(20)10-8-17-13(23)18-10/h8-9H,4-7H2,1-3H3,(H,16,20)(H,19,24)(H,21,22)(H2,17,18,23)/t9-/m0/s1
InChIKeySDBOMGHHAWKTDU-VIFPVBQESA-N
MW356.38 g/mol
LogP0.58
Rot. Bonds8

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]hexanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]hexanoic acid (PubChem CID 122413905) has the molecular formula C15H24N4O6 and a molecular weight of 356.38 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]hexanoic acid
PubChem CID122413905
Molecular FormulaC15H24N4O6
Molecular Weight356.38 g/mol
Exact Mass356.17
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)c1c[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C15H24N4O6/c1-15(2,3)25-14(24)19-9(12(21)22)6-4-5-7-16-11(20)10-8-17-13(23)18-10/h8-9H,4-7H2,1-3H3,(H,16,20)(H,19,24)(H,21,22)(H2,17,18,23)/t9-/m0/s1
InChIKeySDBOMGHHAWKTDU-VIFPVBQESA-N
XLogP0.58
TPSA153.38 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]hexanoic acid (CID 122413905) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]hexanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)c1c[nH]c(=O)[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]hexanoic acid?
The InChIKey is SDBOMGHHAWKTDU-VIFPVBQESA-N. The full InChI is InChI=1S/C15H24N4O6/c1-15(2,3)25-14(24)19-9(12(21)22)6-4-5-7-16-11(20)10-8-17-13(23)18-10/h8-9H,4-7H2,1-3H3,(H,16,20)(H,19,24)(H,21,22)(H2,17,18,23)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]hexanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]hexanoic acid has a molecular weight of 356.38 g/mol, XLogP of 0.58, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 122413905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).