(2S)-5-(carbamoylamino)-2-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid

C17H27N5O7 — CID 10716659

IUPAC(2S)-5-(carbamoylamino)-2-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid
SMILESCc1cn(CCCCCOC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C17H27N5O7/c1-11-10-22(16(27)21-13(11)23)8-3-2-4-9-29-17(28)20-12(14(24)25)6-5-7-19-15(18)26/h10,12H,2-9H2,1H3,(H,20,28)(H,24,25)(H3,18,19,26)(H,21,23,27)/t12-/m0/s1
InChIKeyDYWFHRCBQCBQJQ-LBPRGKRZSA-N
MW413.43 g/mol
LogP-0.36
Rot. Bonds12

About (2S)-5-(carbamoylamino)-2-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid

(2S)-5-(carbamoylamino)-2-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid (PubChem CID 10716659) has the molecular formula C17H27N5O7 and a molecular weight of 413.43 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(carbamoylamino)-2-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid
PubChem CID10716659
Molecular FormulaC17H27N5O7
Molecular Weight413.43 g/mol
Exact Mass413.19
IUPAC Name(2S)-5-(carbamoylamino)-2-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid
SMILESCc1cn(CCCCCOC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C17H27N5O7/c1-11-10-22(16(27)21-13(11)23)8-3-2-4-9-29-17(28)20-12(14(24)25)6-5-7-19-15(18)26/h10,12H,2-9H2,1H3,(H,20,28)(H,24,25)(H3,18,19,26)(H,21,23,27)/t12-/m0/s1
InChIKeyDYWFHRCBQCBQJQ-LBPRGKRZSA-N
XLogP-0.36
TPSA185.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-(carbamoylamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
CID 10620933
(2S)-5-(diaminomethylideneamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
CID 10620869
(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid
CID 100941832
6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 101017481
4-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]butanoic acid
CID 10363471
decyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
CID 101049324
1-(5-chloropentyl)-5-methylpyrimidine-2,4-dione
CID 59337581
3-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-pentylpropanamide
CID 11277154
(2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid
CID 87631633
5-methyl-1-[4-(2-methylprop-2-enoxy)butyl]pyrimidine-2,4-dione
CID 118938736
(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 2756127
2-(butoxycarbonylamino)octanoic acid
CID 87548518

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-2-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-5-(carbamoylamino)-2-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid (CID 10716659) is (2S)-5-(carbamoylamino)-2-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(carbamoylamino)-2-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(carbamoylamino)-2-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid is Cc1cn(CCCCCOC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-5-(carbamoylamino)-2-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid?
The InChIKey is DYWFHRCBQCBQJQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H27N5O7/c1-11-10-22(16(27)21-13(11)23)8-3-2-4-9-29-17(28)20-12(14(24)25)6-5-7-19-15(18)26/h10,12H,2-9H2,1H3,(H,20,28)(H,24,25)(H3,18,19,26)(H,21,23,27)/t12-/m0/s1.
What are the key properties of (2S)-5-(carbamoylamino)-2-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid?
(2S)-5-(carbamoylamino)-2-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid has a molecular weight of 413.43 g/mol, XLogP of -0.36, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(carbamoylamino)-2-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid is sourced from PubChem (CID 10716659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).