2-[[(2S)-2-(2-methylpropanoylamino)-5-(propan-2-yloxycarbonylamino)pentanoyl]amino]acetic acid

C15H27N3O6 — CID 59611914

IUPAC2-[[(2S)-2-(2-methylpropanoylamino)-5-(propan-2-yloxycarbonylamino)pentanoyl]amino]acetic acid
SMILESCC(C)OC(=O)NCCC[C@H](NC(=O)C(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C15H27N3O6/c1-9(2)13(21)18-11(14(22)17-8-12(19)20)6-5-7-16-15(23)24-10(3)4/h9-11H,5-8H2,1-4H3,(H,16,23)(H,17,22)(H,18,21)(H,19,20)/t11-/m0/s1
InChIKeyXQHUXAQMKDBOPP-NSHDSACASA-N
MW345.40 g/mol
LogP0.24
Rot. Bonds10

About 2-[[(2S)-2-(2-methylpropanoylamino)-5-(propan-2-yloxycarbonylamino)pentanoyl]amino]acetic acid

2-[[(2S)-2-(2-methylpropanoylamino)-5-(propan-2-yloxycarbonylamino)pentanoyl]amino]acetic acid (PubChem CID 59611914) has the molecular formula C15H27N3O6 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[[(2S)-2-(2-methylpropanoylamino)-5-(propan-2-yloxycarbonylamino)pentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-(2-methylpropanoylamino)-5-(propan-2-yloxycarbonylamino)pentanoyl]amino]acetic acid
PubChem CID59611914
Molecular FormulaC15H27N3O6
Molecular Weight345.40 g/mol
Exact Mass345.19
IUPAC Name2-[[(2S)-2-(2-methylpropanoylamino)-5-(propan-2-yloxycarbonylamino)pentanoyl]amino]acetic acid
SMILESCC(C)OC(=O)NCCC[C@H](NC(=O)C(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C15H27N3O6/c1-9(2)13(21)18-11(14(22)17-8-12(19)20)6-5-7-16-15(23)24-10(3)4/h9-11H,5-8H2,1-4H3,(H,16,23)(H,17,22)(H,18,21)(H,19,20)/t11-/m0/s1
InChIKeyXQHUXAQMKDBOPP-NSHDSACASA-N
XLogP0.24
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-butylcarbamate;2-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid
CID 177369397
11-[[(2S)-3-carboxy-2-(2-methylpropanoylamino)propanoyl]amino]undecanoic acid
CID 170598258
2-[[6-amino-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]acetic acid
CID 18232429
propan-2-yl N-(5-methylheptyl)carbamate
CID 129015381
2-[[2-(methoxycarbonylamino)-3-sulfanylpropanoyl]amino]acetic acid
CID 144508939
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]acetic acid
CID 18238756
3-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18295867
2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 145456050
2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 18240548
(2S)-2-[[(2R)-2-hydroxypropanoyl]amino]-5-[[(2S)-2-hydroxypropanoyl]amino]pentanoic acid
CID 124797786
propan-2-yl N-(3-methylsulfonylpropyl)carbamate
CID 116655205
2-[[(2S)-2-[[(2S)-3-[5-(4-amino-3-methylphenyl)-2-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetic acid
CID 89099205

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(2-methylpropanoylamino)-5-(propan-2-yloxycarbonylamino)pentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-(2-methylpropanoylamino)-5-(propan-2-yloxycarbonylamino)pentanoyl]amino]acetic acid (CID 59611914) is 2-[[(2S)-2-(2-methylpropanoylamino)-5-(propan-2-yloxycarbonylamino)pentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-(2-methylpropanoylamino)-5-(propan-2-yloxycarbonylamino)pentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-(2-methylpropanoylamino)-5-(propan-2-yloxycarbonylamino)pentanoyl]amino]acetic acid is CC(C)OC(=O)NCCC[C@H](NC(=O)C(C)C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-(2-methylpropanoylamino)-5-(propan-2-yloxycarbonylamino)pentanoyl]amino]acetic acid?
The InChIKey is XQHUXAQMKDBOPP-NSHDSACASA-N. The full InChI is InChI=1S/C15H27N3O6/c1-9(2)13(21)18-11(14(22)17-8-12(19)20)6-5-7-16-15(23)24-10(3)4/h9-11H,5-8H2,1-4H3,(H,16,23)(H,17,22)(H,18,21)(H,19,20)/t11-/m0/s1.
What are the key properties of 2-[[(2S)-2-(2-methylpropanoylamino)-5-(propan-2-yloxycarbonylamino)pentanoyl]amino]acetic acid?
2-[[(2S)-2-(2-methylpropanoylamino)-5-(propan-2-yloxycarbonylamino)pentanoyl]amino]acetic acid has a molecular weight of 345.40 g/mol, XLogP of 0.24, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(2-methylpropanoylamino)-5-(propan-2-yloxycarbonylamino)pentanoyl]amino]acetic acid is sourced from PubChem (CID 59611914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).