tert-butyl (3S)-3-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate

C18H33N5O7 — CID 145262189

IUPACtert-butyl (3S)-3-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)[C@H](CN)NC(=O)OC(C)(C)C)C(=O)NCC(N)=O
InChIInChI=1S/C18H33N5O7/c1-17(2,3)29-13(25)7-10(14(26)21-9-12(20)24)22-15(27)11(8-19)23-16(28)30-18(4,5)6/h10-11H,7-9,19H2,1-6H3,(H2,20,24)(H,21,26)(H,22,27)(H,23,28)/t10-,11-/m0/s1
InChIKeyDNUZVFYYASNDIJ-QWRGUYRKSA-N
MW431.49 g/mol
LogP-1.34
Rot. Bonds9

About tert-butyl (3S)-3-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate

tert-butyl (3S)-3-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate (PubChem CID 145262189) has the molecular formula C18H33N5O7 and a molecular weight of 431.49 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate
PubChem CID145262189
Molecular FormulaC18H33N5O7
Molecular Weight431.49 g/mol
Exact Mass431.24
IUPAC Nametert-butyl (3S)-3-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)[C@H](CN)NC(=O)OC(C)(C)C)C(=O)NCC(N)=O
InChIInChI=1S/C18H33N5O7/c1-17(2,3)29-13(25)7-10(14(26)21-9-12(20)24)22-15(27)11(8-19)23-16(28)30-18(4,5)6/h10-11H,7-9,19H2,1-6H3,(H2,20,24)(H,21,26)(H,22,27)(H,23,28)/t10-,11-/m0/s1
InChIKeyDNUZVFYYASNDIJ-QWRGUYRKSA-N
XLogP-1.34
TPSA191.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 5-1.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S)-3-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate
CID 10066095
methyl 5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxopentanoate
CID 10716793
tert-butyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamate
CID 131026996
(3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 15200226
tert-butyl N-[(2S)-4-amino-1-(4-aminobutylamino)-1,4-dioxobutan-2-yl]carbamate
CID 10566282
tert-butyl (3S)-4-(but-3-enylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 140727811
ethyl (2S)-4-methyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentanoate
CID 22852507
tert-butyl 4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 126589549
tert-butyl N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 14654683
tert-butyl (2S)-2-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate
CID 45380246
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845659
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
CID 7034344

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-3-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate (CID 145262189) is tert-butyl (3S)-3-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-3-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate is CC(C)(C)OC(=O)C[C@H](NC(=O)[C@H](CN)NC(=O)OC(C)(C)C)C(=O)NCC(N)=O.
What is the InChIKey of tert-butyl (3S)-3-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate?
The InChIKey is DNUZVFYYASNDIJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C18H33N5O7/c1-17(2,3)29-13(25)7-10(14(26)21-9-12(20)24)22-15(27)11(8-19)23-16(28)30-18(4,5)6/h10-11H,7-9,19H2,1-6H3,(H2,20,24)(H,21,26)(H,22,27)(H,23,28)/t10-,11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate?
tert-butyl (3S)-3-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate has a molecular weight of 431.49 g/mol, XLogP of -1.34, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 145262189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).