(2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

C17H29N3O9 — CID 171378142

IUPAC(2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CNC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C17H29N3O9/c1-16(2,3)28-14(26)19-9(12(22)23)7-11(21)18-8-10(13(24)25)20-15(27)29-17(4,5)6/h9-10H,7-8H2,1-6H3,(H,18,21)(H,19,26)(H,20,27)(H,22,23)(H,24,25)/t9-,10-/m0/s1
InChIKeyKEUSXUATGNWABQ-UWVGGRQHSA-N
MW419.43 g/mol
LogP0.45
Rot. Bonds8

About (2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

(2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (PubChem CID 171378142) has the molecular formula C17H29N3O9 and a molecular weight of 419.43 g/mol. Its IUPAC name is (2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
PubChem CID171378142
Molecular FormulaC17H29N3O9
Molecular Weight419.43 g/mol
Exact Mass419.19
IUPAC Name(2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CNC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C17H29N3O9/c1-16(2,3)28-14(26)19-9(12(22)23)7-11(21)18-8-10(13(24)25)20-15(27)29-17(4,5)6/h9-10H,7-8H2,1-6H3,(H,18,21)(H,19,26)(H,20,27)(H,22,23)(H,24,25)/t9-,10-/m0/s1
InChIKeyKEUSXUATGNWABQ-UWVGGRQHSA-N
XLogP0.45
TPSA180.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
(2S)-4-hydrazinyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 130706545
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(octadecanoylamino)propanoic acid
CID 175560019
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 4712492
(2S)-3-[(2-methylpropan-2-yl)oxyamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139885589
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2S)-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 125449258
(2S)-3-[[(2S)-2,4-dihydroxybutanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 166937037
(2R)-3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 34175663
5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid
CID 107507015

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (CID 171378142) is (2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is CC(C)(C)OC(=O)N[C@@H](CNC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The InChIKey is KEUSXUATGNWABQ-UWVGGRQHSA-N. The full InChI is InChI=1S/C17H29N3O9/c1-16(2,3)28-14(26)19-9(12(22)23)7-11(21)18-8-10(13(24)25)20-15(27)29-17(4,5)6/h9-10H,7-8H2,1-6H3,(H,18,21)(H,19,26)(H,20,27)(H,22,23)(H,24,25)/t9-,10-/m0/s1.
What are the key properties of (2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
(2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 419.43 g/mol, XLogP of 0.45, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 171378142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).