tert-butyl N-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]carbamate

C19H36N4O5 — CID 54018893

IUPACtert-butyl N-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]carbamate
SMILESCC(C)C[C@@H](C=O)N(NC(=O)OC(C)(C)C)C(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C19H36N4O5/c1-11(2)9-14(10-24)23(22-18(27)28-19(6,7)8)17(26)13(5)21-16(25)15(20)12(3)4/h10-15H,9,20H2,1-8H3,(H,21,25)(H,22,27)/t13-,14-,15-/m0/s1
InChIKeyKXNQFPYFSMGQNT-KKUMJFAQSA-N
MW400.52 g/mol
LogP1.36
Rot. Bonds8

About tert-butyl N-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]carbamate

tert-butyl N-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]carbamate (PubChem CID 54018893) has the molecular formula C19H36N4O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]carbamate
PubChem CID54018893
Molecular FormulaC19H36N4O5
Molecular Weight400.52 g/mol
Exact Mass400.27
IUPAC Nametert-butyl N-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]carbamate
SMILESCC(C)C[C@@H](C=O)N(NC(=O)OC(C)(C)C)C(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C19H36N4O5/c1-11(2)9-14(10-24)23(22-18(27)28-19(6,7)8)17(26)13(5)21-16(25)15(20)12(3)4/h10-15H,9,20H2,1-8H3,(H,21,25)(H,22,27)/t13-,14-,15-/m0/s1
InChIKeyKXNQFPYFSMGQNT-KKUMJFAQSA-N
XLogP1.36
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate
CID 87406078
tert-butyl N-[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate
CID 54070053
(2R)-2-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pentanoyl]amino]propanoic acid
CID 102482356
tert-butyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate
CID 12944652
tert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate
CID 10776618
tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;hydrochloride
CID 131713272
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
tert-butyl (2S)-2-[[(2S)-2-[[(2S,3S)-2,3-diamino-4-[[(2S)-1-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate
CID 155444698
tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 175818879
tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 51050043
2-methylpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 137320509
tert-butyl N-[4-methyl-2-(3-methylbutan-2-ylamino)pentyl]carbamate
CID 103782936

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]carbamate (CID 54018893) is tert-butyl N-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]carbamate is CC(C)C[C@@H](C=O)N(NC(=O)OC(C)(C)C)C(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C.
What is the InChIKey of tert-butyl N-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]carbamate?
The InChIKey is KXNQFPYFSMGQNT-KKUMJFAQSA-N. The full InChI is InChI=1S/C19H36N4O5/c1-11(2)9-14(10-24)23(22-18(27)28-19(6,7)8)17(26)13(5)21-16(25)15(20)12(3)4/h10-15H,9,20H2,1-8H3,(H,21,25)(H,22,27)/t13-,14-,15-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]carbamate?
tert-butyl N-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]carbamate has a molecular weight of 400.52 g/mol, XLogP of 1.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]carbamate is sourced from PubChem (CID 54018893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).