[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl acetate

C14H27N5O5 — CID 170745517

IUPAC[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl acetate
SMILESCC(=O)OCNC(=O)C(CCCNC(N)=O)NC(=O)C(N)C(C)C
InChIInChI=1S/C14H27N5O5/c1-8(2)11(15)13(22)19-10(5-4-6-17-14(16)23)12(21)18-7-24-9(3)20/h8,10-11H,4-7,15H2,1-3H3,(H,18,21)(H,19,22)(H3,16,17,23)
InChIKeyCZDKBVLZBWCFOZ-UHFFFAOYSA-N
MW345.40 g/mol
LogP-1.46
Rot. Bonds10

About [[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl acetate

[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl acetate (PubChem CID 170745517) has the molecular formula C14H27N5O5 and a molecular weight of 345.40 g/mol. Its IUPAC name is [[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl acetate.

Molecular Properties

Compound Name[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl acetate
PubChem CID170745517
Molecular FormulaC14H27N5O5
Molecular Weight345.40 g/mol
Exact Mass345.20
IUPAC Name[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl acetate
SMILESCC(=O)OCNC(=O)C(CCCNC(N)=O)NC(=O)C(N)C(C)C
InChIInChI=1S/C14H27N5O5/c1-8(2)11(15)13(22)19-10(5-4-6-17-14(16)23)12(21)18-7-24-9(3)20/h8,10-11H,4-7,15H2,1-3H3,(H,18,21)(H,19,22)(H3,16,17,23)
InChIKeyCZDKBVLZBWCFOZ-UHFFFAOYSA-N
XLogP-1.46
TPSA165.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 5-1.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 118494543
(2S)-2-amino-N-[(2R)-5-(carbamoylamino)pentan-2-yl]-3-methylbutanamide
CID 176948747
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid
CID 175784350
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 175845382
[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate
CID 143394050
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate
CID 90070627
(2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide
CID 157276797
2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide
CID 160657503
(2S)-2-amino-N-[(3S)-1-(4-aminophenyl)-6-(carbamoylamino)-1-hydroxy-2-oxohexan-3-yl]-3-methylbutanamide
CID 70143672
propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate
CID 171550220
5-[(2-amino-3-methylbutanoyl)amino]-2-methylpentanoic acid
CID 115867248
propan-2-yl 2-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetate
CID 145243994

Frequently Asked Questions

What is the IUPAC name of [[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl acetate?
The IUPAC name of [[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl acetate (CID 170745517) is [[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl acetate.
What is the SMILES notation for [[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl acetate?
The canonical SMILES for [[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl acetate is CC(=O)OCNC(=O)C(CCCNC(N)=O)NC(=O)C(N)C(C)C.
What is the InChIKey of [[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl acetate?
The InChIKey is CZDKBVLZBWCFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O5/c1-8(2)11(15)13(22)19-10(5-4-6-17-14(16)23)12(21)18-7-24-9(3)20/h8,10-11H,4-7,15H2,1-3H3,(H,18,21)(H,19,22)(H3,16,17,23).
What are the key properties of [[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl acetate?
[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl acetate has a molecular weight of 345.40 g/mol, XLogP of -1.46, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]methyl acetate is sourced from PubChem (CID 170745517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).