(5S)-5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxohexanoic acid

C15H25N3O7 — CID 25194264

IUPAC(5S)-5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxohexanoic acid
SMILESC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(=O)CCC(=O)O
InChIInChI=1S/C15H25N3O7/c1-8(10(19)5-6-12(21)22)17-13(23)9(7-11(16)20)18-14(24)25-15(2,3)4/h8-9H,5-7H2,1-4H3,(H2,16,20)(H,17,23)(H,18,24)(H,21,22)/t8-,9-/m0/s1
InChIKeyMVUXAZRTUULSHK-IUCAKERBSA-N
MW359.38 g/mol
LogP-0.31
Rot. Bonds9

About (5S)-5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxohexanoic acid

(5S)-5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxohexanoic acid (PubChem CID 25194264) has the molecular formula C15H25N3O7 and a molecular weight of 359.38 g/mol. Its IUPAC name is (5S)-5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxohexanoic acid.

Molecular Properties

Compound Name(5S)-5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxohexanoic acid
PubChem CID25194264
Molecular FormulaC15H25N3O7
Molecular Weight359.38 g/mol
Exact Mass359.17
IUPAC Name(5S)-5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxohexanoic acid
SMILESC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(=O)CCC(=O)O
InChIInChI=1S/C15H25N3O7/c1-8(10(19)5-6-12(21)22)17-13(23)9(7-11(16)20)18-14(24)25-15(2,3)4/h8-9H,5-7H2,1-4H3,(H2,16,20)(H,17,23)(H,18,24)(H,21,22)/t8-,9-/m0/s1
InChIKeyMVUXAZRTUULSHK-IUCAKERBSA-N
XLogP-0.31
TPSA164.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (5S)-5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 146381923
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
CID 7034344
(3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 7018765
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate
CID 86588879
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid
CID 59775131
(4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid
CID 58065412
tert-butyl N-[(2S)-4-amino-1-(4-aminobutylamino)-1,4-dioxobutan-2-yl]carbamate
CID 10566282
tert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate
CID 58195942
(4S)-4-[[(2S)-2-[[(2S)-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-5-(methoxycarbonylamino)-5-oxopentanoic acid
CID 73345555
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid
CID 18631504
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
CID 15674439
tert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate
CID 75406864

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxohexanoic acid?
The IUPAC name of (5S)-5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxohexanoic acid (CID 25194264) is (5S)-5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxohexanoic acid.
What is the SMILES notation for (5S)-5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxohexanoic acid?
The canonical SMILES for (5S)-5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxohexanoic acid is C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(=O)CCC(=O)O.
What is the InChIKey of (5S)-5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxohexanoic acid?
The InChIKey is MVUXAZRTUULSHK-IUCAKERBSA-N. The full InChI is InChI=1S/C15H25N3O7/c1-8(10(19)5-6-12(21)22)17-13(23)9(7-11(16)20)18-14(24)25-15(2,3)4/h8-9H,5-7H2,1-4H3,(H2,16,20)(H,17,23)(H,18,24)(H,21,22)/t8-,9-/m0/s1.
What are the key properties of (5S)-5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxohexanoic acid?
(5S)-5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxohexanoic acid has a molecular weight of 359.38 g/mol, XLogP of -0.31, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxohexanoic acid is sourced from PubChem (CID 25194264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).