tert-butyl (3S)-3-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-methyl-2-oxopentanoate

C16H30N4O5 — CID 175778130

IUPACtert-butyl (3S)-3-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-methyl-2-oxopentanoate
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CCCNC(N)=O)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N4O5/c1-9(2)11(12(21)14(23)25-16(3,4)5)20-13(22)10(17)7-6-8-19-15(18)24/h9-11H,6-8,17H2,1-5H3,(H,20,22)(H3,18,19,24)/t10-,11-/m0/s1
InChIKeyGIFWXLWROVCEQH-QWRGUYRKSA-N
MW358.44 g/mol
LogP-0.19
Rot. Bonds9

About tert-butyl (3S)-3-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-methyl-2-oxopentanoate

tert-butyl (3S)-3-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-methyl-2-oxopentanoate (PubChem CID 175778130) has the molecular formula C16H30N4O5 and a molecular weight of 358.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-methyl-2-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-methyl-2-oxopentanoate
PubChem CID175778130
Molecular FormulaC16H30N4O5
Molecular Weight358.44 g/mol
Exact Mass358.22
IUPAC Nametert-butyl (3S)-3-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-methyl-2-oxopentanoate
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CCCNC(N)=O)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N4O5/c1-9(2)11(12(21)14(23)25-16(3,4)5)20-13(22)10(17)7-6-8-19-15(18)24/h9-11H,6-8,17H2,1-5H3,(H,20,22)(H3,18,19,24)/t10-,11-/m0/s1
InChIKeyGIFWXLWROVCEQH-QWRGUYRKSA-N
XLogP-0.19
TPSA153.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoate
CID 131716853
tert-butyl (2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate
CID 129302870
tert-butyl (3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoate
CID 118228805
(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoic acid
CID 166829349
2-amino-6-(carbamoylamino)-N-methylhexanamide
CID 137464971
(2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 175962941
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-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methylbutanoic acid
CID 175691981
tert-butyl (4S)-4-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 12944639
(4S)-4-amino-5-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 131713273
(2S)-2-amino-N-[(2R)-5-(carbamoylamino)pentan-2-yl]-3-methylbutanamide
CID 176948747
(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]butanedioic acid
CID 175698479

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-methyl-2-oxopentanoate?
The IUPAC name of tert-butyl (3S)-3-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-methyl-2-oxopentanoate (CID 175778130) is tert-butyl (3S)-3-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-methyl-2-oxopentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-methyl-2-oxopentanoate?
The canonical SMILES for tert-butyl (3S)-3-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-methyl-2-oxopentanoate is CC(C)[C@H](NC(=O)[C@@H](N)CCCNC(N)=O)C(=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-methyl-2-oxopentanoate?
The InChIKey is GIFWXLWROVCEQH-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H30N4O5/c1-9(2)11(12(21)14(23)25-16(3,4)5)20-13(22)10(17)7-6-8-19-15(18)24/h9-11H,6-8,17H2,1-5H3,(H,20,22)(H3,18,19,24)/t10-,11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-methyl-2-oxopentanoate?
tert-butyl (3S)-3-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-methyl-2-oxopentanoate has a molecular weight of 358.44 g/mol, XLogP of -0.19, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-methyl-2-oxopentanoate is sourced from PubChem (CID 175778130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).