(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C17H31N3O7 — CID 175843433

IUPAC(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H31N3O7/c1-16(2,3)26-12(21)9-11(14(23)24)20-13(22)10(18)7-8-19-15(25)27-17(4,5)6/h10-11H,7-9,18H2,1-6H3,(H,19,25)(H,20,22)(H,23,24)/t10-,11-/m0/s1
InChIKeyYRDQHNSQSMHJAW-QWRGUYRKSA-N
MW389.45 g/mol
LogP0.53
Rot. Bonds8

About (2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 175843433) has the molecular formula C17H31N3O7 and a molecular weight of 389.45 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID175843433
Molecular FormulaC17H31N3O7
Molecular Weight389.45 g/mol
Exact Mass389.22
IUPAC Name(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H31N3O7/c1-16(2,3)26-12(21)9-11(14(23)24)20-13(22)10(18)7-8-19-15(25)27-17(4,5)6/h10-11H,7-9,18H2,1-6H3,(H,19,25)(H,20,22)(H,23,24)/t10-,11-/m0/s1
InChIKeyYRDQHNSQSMHJAW-QWRGUYRKSA-N
XLogP0.53
TPSA157.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 107570404
(2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 175778157
(2S)-4-amino-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 175931024
tert-butyl 3-amino-4-[[1-[12-[[2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]dodecylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate
CID 155093415
methyl (2R)-2-[[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170538910
(2S)-2-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841778
tert-butyl N-[(4S)-4-amino-5-[[(2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-5-oxopentyl]carbamate
CID 86619443
(2S)-2-(2-acetamidopropanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82812995
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 175856557
(2S)-2-(4-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841237
(2S)-2-amino-3-[[(1S)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid
CID 129078617

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 175843433) is (2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CCNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is YRDQHNSQSMHJAW-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H31N3O7/c1-16(2,3)26-12(21)9-11(14(23)24)20-13(22)10(18)7-8-19-15(25)27-17(4,5)6/h10-11H,7-9,18H2,1-6H3,(H,19,25)(H,20,22)(H,23,24)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 389.45 g/mol, XLogP of 0.53, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 175843433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).