tert-butyl (2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate

C19H38N4O4 — CID 129302870

IUPACtert-butyl (2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate
SMILESCC(C)[C@H](NC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H38N4O4/c1-12(2)14(23-18(3,4)5)15(24)22-13(10-9-11-21-17(20)26)16(25)27-19(6,7)8/h12-14,23H,9-11H2,1-8H3,(H,22,24)(H3,20,21,26)/t13-,14-/m0/s1
InChIKeyKSJZFBUNZWHKQR-KBPBESRZSA-N
MW386.54 g/mol
LogP1.67
Rot. Bonds9

About tert-butyl (2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate

tert-butyl (2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate (PubChem CID 129302870) has the molecular formula C19H38N4O4 and a molecular weight of 386.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate
PubChem CID129302870
Molecular FormulaC19H38N4O4
Molecular Weight386.54 g/mol
Exact Mass386.29
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate
SMILESCC(C)[C@H](NC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H38N4O4/c1-12(2)14(23-18(3,4)5)15(24)22-13(10-9-11-21-17(20)26)16(25)27-19(6,7)8/h12-14,23H,9-11H2,1-8H3,(H,22,24)(H3,20,21,26)/t13-,14-/m0/s1
InChIKeyKSJZFBUNZWHKQR-KBPBESRZSA-N
XLogP1.67
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate with MolForge

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Related Compounds

(2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 149486153
(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoic acid
CID 166829349
[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126571314
[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 129102134
(2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide
CID 170038657
tert-butyl (3S)-3-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-methyl-2-oxopentanoate
CID 175778130
N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-3-methyl-2-(2-methylnonan-2-ylamino)butanamide
CID 129103746
(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 154980071
5-(carbamoylamino)-2-[[3-methyl-2-(methylsulfanylamino)butanoyl]amino]-N-propan-2-ylpentanamide
CID 146434367
tert-butyl 4-[[(2S)-2-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoate
CID 125496426
2-[[5-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]ethyl 2,2-dimethylpropanoate;2-methylpropane
CID 142543353
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide
CID 126714803

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate (CID 129302870) is tert-butyl (2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate is CC(C)[C@H](NC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate?
The InChIKey is KSJZFBUNZWHKQR-KBPBESRZSA-N. The full InChI is InChI=1S/C19H38N4O4/c1-12(2)14(23-18(3,4)5)15(24)22-13(10-9-11-21-17(20)26)16(25)27-19(6,7)8/h12-14,23H,9-11H2,1-8H3,(H,22,24)(H3,20,21,26)/t13-,14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate?
tert-butyl (2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate has a molecular weight of 386.54 g/mol, XLogP of 1.67, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate is sourced from PubChem (CID 129302870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).